Acetic Acid

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Acetic Acid

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drugmap

Acetic Acid, Glacial

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SMILES:CC(=O)O

InChI:InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

InChI key:QTBSBXVTEAMEQO-UHFFFAOYSA-N

Synonymes: Glacial acetic acid, ethoic acid, Acetic acid, glacial, Acetic acid glacial, Azijnzuur [Dutch], Octowy kwas, Acido acetico, Otic Tridesilon, Aceticum acidum,Acetic acid,ethanoic acid,Ethanoic acid, Azijnzuur, Methanecarboxylic acid, Essigsaeure, Acide acetique [French], Otic Domeboro, Aci-jel, Kyselina octova [Czech], Orlex, HOAc, 64-19-7,Aethansaeure, Vinegar acid, Acetic Acid 025% In Plastic Container, Acide acetique, Vosol, Acetic acid (natural), acetyl alcohol, Pyroligneous acid, Acetasol, Kyselina octova, Caswell No 003, Vinegar, Ethylic acid,Essigsaeure,Acidum aceticum, Octowy kwas [Polish],Eisessig, Ethanoic acid monomer, Essigsaeure [German],Glacial acetic acid
Catégories (non exhaustives):

Similarités

Pouvoir identifier des molécules similaires à celle que nous étudions peut permettre d'inférer certaines de ses propriétés. Il existe plusieurs façons de mesurer la similitude entre les molécules, par leur structure, leurs effets, leurs interactions pharmacologiques, etc. Vous pouvez trouver ci-dessous des molécules similaires selon divers critères et des outils que nous avons développés. Pour comprendre les limitations de ces comparaisons, il est crucial de se référer toujours à la méthodologie utilisée pour mesurer ces similitudes.Veuillez noter : Ces informations sont fournies uniquement à des fins informatives et ne doivent pas être interprétées comme des conseils médicaux.

Pour mesurer la similarité structurelle, nous utilisons la méthode Mol2vecmol2vec, qui est un réseau neuronal qui traite les molécules et les transforme en points dans l'espace, de telle sorte que les molécules avec des sous-structures chimiquement apparentées soient transformées en points proches dans l'espace.

Propriétés moléculaires

En utilisant le modèle de KGPT Deep Learning, nous prédisons plusieurs propriétés de la molécule. Les prédictions sont regroupées par l'ensemble de données utilisé pour les obtenir. Avec chaque prédiction, nous fournissons un graphique montrant la distribution des valeurs prédites sur l'ensemble d'entraînement/test/validation. Cela donne une estimation de la fiabilité du modèle.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
2.49
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-0.90
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-2.16
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Perspectives avancées

Nous fournissons des analyses plus avancées sur les interactions d'une molécule avec le métabolisme humain, les sites de liaison, etc.

Interaction de cette molécule avec le métabolisme

Nous utilisons un modèle d'apprentissage en profondeur pour prédire les interactions de cette molécule avec le métabolisme. Consultez la source pour comprendre la méthodologie.

Réactions qui métabolisent cette molécule
Glycine conjugation BTMR1325
Enzymes: 2.3.1.13
Reagents

Metabolite: InChI=1S/C4H7NO...

O-Glucuronidation of aliphatic acid BTMR0167
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C8H12O...

Carnitine conjugation BTMR1324
Enzymes: 2.3.1.7
Reagents
pubchem

Acetyl-L-carnitine

drugmap

Acetylcarnitine

alpha-Hydroxylation of carbonyl group BTMR1054
Reagents
pubchem

Glycolic Acid

drugmap

Hydroxyacetic acid

Réactions qui produisent du métabolisme à partir de cette molécule
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-TMT+

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

CID 20842

pubchem

Grayanotoxin I

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Divinatorin D

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

Lysophosphatidylcholine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-7-Me-indole

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Thiopropazate

wiki

Thiopropazate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

3-Methyl-1-(2-phenylethyl)-4-(pyridin-2-yl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-AcO-DIPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Menthyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-AET

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

InChI=1S/C6H9NO5/c1-...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-EIPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-(Furan-2-yl)-1-(2-phenylethyl)piperidin-4-yl acetate

Cleavage of C-17-acyl-sterol BTMR0393
Enzymes: 1.14.14.19
Products
pubchem

Progesterone

drugmap

Progesterone

wiki

Progesterone

wiki

Progesterone (medication)

Ester hydrolysis 203
Enzymes: Acetylcholinesterase
Products
isomerdesign

Acetylcholine

drugmap

Acetylcholine

wiki

Acetylcholine

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-[2-(Dimethylamino)ethyl]-1,2-phenylene diacetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Salvinorin D

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

3-Acetyloxymorphone

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-Acetoxyindole glyoxal chloride

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

(7R)-7-[(2R)-2-Hydroxypentan-2-yl]-6α-methoxy-17-methyl-4,5α-epoxy-6,14α-ethenomorphinan-3-yl acetate

wiki

Acetorphine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Acetylpropionylmorphine

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

2-({1-[3-(Trifluoromethyl)phenyl]propan-2-yl}amino)ethyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Divinatorin C

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Acetyl tributyl citrate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

N-Acetoxyethyl-NMT

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-(Furan-2-yl)-3-methyl-1-(2-phenylethyl)piperidin-4-yl acetate

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Keto hydrolysis BTMR0254
Enzymes: EC 3.7.1.
Products
pubchem

3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

Acetic acid 2-pentylsulfanyl-phenyl ester

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

N-Acetylnorheroin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

(1E)-1-Phenylprop-1-en-2-yl acetate

isomerdesign

(1Z)-1-Phenylprop-1-en-2-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-AcO-DET

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4″-AcO-TCP

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-[2-(Dimethylamino)propyl]-1,2-phenylene diacetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Anguidin

pubchem

Diacetoxyscirpenol

pubchem

[(2R,7R,9R,10R,11S)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate

pubchem

4,15-Diacetoxyscirpenol

pubchem

Anguidine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Salvinorin C

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Methylazoxymethanol acetate

pubchem

Methanol, (methyl-ONN-azoxy)-, acetate (ester)

pubchem

(E)-acetyloxymethylimino-methyl-oxidoazanium

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Levonantradol

wiki

Levonantradol

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(2-ethynylfuran-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

5-oxo-1-tosyl-2,5-dihydro-1Hpyrrol-2-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Dimethoxane

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Hexahydrocannabinol AC

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

α,β-Oxo-4-AcO-NMT-NB

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Vinorine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

2-Methoxyethyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-(3-Methoxyphenyl)-1-(2-phenylethyl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Ulipristal acetate

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

3-Methoxy-17-methyl-4,5α-epoxymorphinan-6α-yl acetate

wiki

Acetyldihydrocodeine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcOP2P

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-DBT

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

α,β-Oxo-4-AcO-DMT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

1-(2-Phenylethyl)-4-(pyridin-2-yl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

6-Monoacetylcodeine

wiki

6-Monoacetylcodeine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

2′-Acetoxycocaine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

2-(2-Butoxyethoxy)ethyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

4-AcO-DMT

tripsit

4-aco-dmt

isomerdesign

4-AcO-DMT

druglab

4-AcO-DMT

wiki

O-Acetylpsilocin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Cephapirin

drugmap

Cephapirin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Cocaine reverse ester 1

wiki

Cocaine reverse ester

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Roxatidine acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

N-Methyl-levonantradol

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-6a,10b-dimethyl-2-(2-methylfuran-3-yl)-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Vindoline

Keto hydrolysis BTMR0254
Enzymes: EC 3.7.1.
Products
drugmap

8-Acetyl-7-hydroxy-2H-chromen-2-one

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

N-(3-Acetoxyphenylethyl)-NMT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Acetoxyketobemidone

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-(2-Acetamidopropyl)phenyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

2-Ac-2C-C-TFA

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Salvinorin E

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Chlormadinone acetate

wiki

Chlormadinone acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Famciclovir

drugmap

Famciclovir

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Sec-butyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Pentyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Prasugrel

drugmap

Prasugrel

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Thebacon

wiki

Thebacon

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Acebrochol

Keto hydrolysis BTMR0254
Enzymes: EC 3.7.1.
Products
drugmap

6-Acetyl-7-hydroxy-2H-chromen-2-one

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-AcO-EPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

ANA773

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Keto hydrolysis BTMR0253
Enzymes: EC 3.7.1.
Products
pubchem

N,N-Diethylacetoacetamide

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

2-(2-Ethoxyethoxy)ethyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Deoxygedunin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-[(2-Fluorophenyl)methyl]-1-(2-phenylethyl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

4-AcO-DiPT

tripsit

4-aco-dipt

isomerdesign

4-AcO-DIPT

druglab

4-AcO-DiPT

wiki

4-Acetoxy-DiPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

PR Toxin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-AcO-MIPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

O-Acetylephedrine

isomerdesign

O-Acetylpseudoephedrine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Cymegesolate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Tert-butyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

2-Butoxyethyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

4-AcO-DET

tripsit

4-aco-det

isomerdesign

4-AcO-DET

druglab

4-AcO-DET

wiki

4-Acetoxy-DET

Keto hydrolysis BTMR0254
Enzymes: EC 3.7.1.
Products
drugmap

IC86621

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Aceburic acid

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

PEPAP

wiki

PEPAP

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4.4′-AcO-7,7′-Methyl-5,5′-biDMT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

1-Methylbutyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Muldamine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-[(4-Fluorophenyl)methyl]-1-(2-phenylethyl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

BOAD

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Cocaine double reverse ester

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

6,8β-Dimethylergolin-9β-yl acetate

wiki

Fumigaclavine A

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

Salvinorin A

isomerdesign

Salvinorin A

pubchem

Salvinorin A

drugmap

Salvinorin A

wiki

Salvinorin A

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

3-MAM

wiki

3-Monoacetylmorphine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

2-Ac-2C-I-TFA

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Diltiazem

drugmap

Diltiazem

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Hordenine acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

1'-acetoxychavicol acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

Tagetitoxin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-MALT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4″-AcO-4″-Ph-TCP

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Cyproterone acetate

drugmap

Cyproterone acetate

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Cyanomethyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products

InChI=1S/C23H25NO5/c...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Uridine triacetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Cephaloglycin

drugmap

Cephaloglycin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

α,β-Oxo-4-AcO-N,N-dibenzyltryptamine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

N,6-Diacetyl-normorphine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

1,3-Dimethylbutyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Nisterime acetate

Aldehyde oxidation BTMR0050
Enzymes: 1.2.3.1
Products
pubchem

Acetaldehyde

drugmap

Acetaldehyde

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Linalyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

α,β-Oxo-5-methyl-4-AcO-DMT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Methacrolein diacetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Cephalothin

drugmap

Cefalotin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-AcO-DPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

6-MAM

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Propyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Geranyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

6-bromohexyl Acetate

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

α-Acetoxy-2C-D

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-[(3-Fluorophenyl)methyl]-1-(2-phenylethyl)piperidin-4-yl acetate

Ester hydrolysis 203
Enzymes: Acetylcholinesterase
Products

Metabolite: InChI=1S/C7H16N...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

2-Ethoxyethyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

Cefacetrile

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

1,2-Dichloroethyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

1-Methoxy-2-propyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(2-bromofuran-3-yl)-6a,10b-dimethyl-4,10-dioxododecahydro-2H-naphtho[2,1-c]pyran-7-carboxylate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Nexeridine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

7-Oxoprasterone AC

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-[(4-Fluorophenyl)methyl]-3-methyl-1-(2-phenylethyl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
tripsit

4-aco-dalt

isomerdesign

4-AcO-DALT

wiki

4-AcO-DALT

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Keto hydrolysis BTMR0254
Enzymes: EC 3.7.1.
Products
pubchem

Usnic acid

drugmap

USNIC ACID

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

2-Ethylhexyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Phenyl acetate

drugmap

RTR-003632

Hydroxylation from CyProduct BTMR1328
Enzymes: Steroid 17-alpha-hydroxylase/17,20 lyase
Products
pubchem

Oxygen

Hydroxylation from CyProduct BTMR1328
Enzymes: Steroid 17-alpha-hydroxylase/17,20 lyase
Products
drugmap

17alpha-hydroxypregnenolone

Hydroxylation from CyProduct BTMR1328
Enzymes: Steroid 17-alpha-hydroxylase/17,20 lyase
Products
pubchem

Hydroxyprogesterone

drugmap

Hydroxyprogesterone

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

2-Ac-2C-H-TFA

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-MPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

Heroin

tripsit

heroin

isomerdesign

Heroin

pubchem

Heroin

druglab

Héroïne

drugmap

Heroin diacetylmorphine

wiki

Heroin

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Norgestimate

pubchem

Dexnorgestrel acetime

drugmap

Norgestimate

wiki

Norgestimate

Keto hydrolysis BTMR0254
Enzymes: EC 3.7.1.
Products
isomerdesign

1-[5-(2-Aminoethyl)-2-hydroxyphenyl]ethan-1-one

Cleavage of C-17-acyl-sterol BTMR0392
Enzymes: 1.14.14.19
Products
isomerdesign

3β-Hydroxypregn-5-en-20-one

drugmap

Pregnenolone

wiki

Pregnenolone

wiki

Pregnenolone (medication)

Cleavage of C-17-acyl-sterol BTMR0394
Enzymes: 1.14.14.19
Products

Metabolite: InChI=1S/C21H32...

Cleavage of C-17-acyl-sterol BTMR0395
Enzymes: 1.14.14.19
Products

Metabolite: InChI=1S/C21H32...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

lysophosphatidylinositol

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products

Metabolite: InChI=1S/C21H22...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

(Z,Z)-Gossyplure

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

17-Methyl-7,8,15,16-tetradehydro-4,5α-epoxymorphinan-3,6α-diyl diacetate

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Noracymethadol

wiki

Noracymethadol

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
tripsit

4-aco-dpt

isomerdesign

4-AcO-DPT

wiki

4-AcO-DPT

Ester hydrolysis 2106
Enzymes: Liver carboxylesterase 1
Products
pubchem

Tritium oxide

pubchem

Water

pubchem

Deuterium Oxide

Ester hydrolysis 203
Enzymes: Acetylcholinesterase
Products

Metabolite: InChI=1S/C7H16N...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydroxylation from CyProduct BTMR1328
Enzymes: Steroid 17-alpha-hydroxylase/17,20 lyase
Products

Metabolite: InChI=1S/C21H30...

Amide hydrolysis 3882
Enzymes: Putative N-acetylglucosamine-6-phosphate deacetylase
Products

Metabolite: InChI=1S/C8H16N...

Hydroxylation from CyProduct BTMR1328
Enzymes: Steroid 17-alpha-hydroxylase/17,20 lyase
Products

Metabolite: InChI=1S/C21H32...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Fusarenone X

pubchem

[(2R,3S,7R,9R,10R,11S,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

pubchem

Fusarenon-X

pubchem

[(1S,2R,3R,7R,9R,10R,11S,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

pubchem

Trichothec-9-en-8-one, 12,13-epoxy-3alpha,4beta,7beta,15-tetrahydroxy-, 4-acetate

pubchem

[(1S,2R,3S,7R,9R,10R,11S,12R)-3,10-Dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

pubchem

[(1R,2S,7S,9S,10S,11R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

4-AcO-MET

tripsit

4-aco-met

isomerdesign

4-AcO-MET

druglab

4-AcO-MET

wiki

4-Acetoxy-MET

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-(2-Methoxyphenyl)-1-(2-phenylethyl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

α,β-Oxo-5-AcO-DMT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Pirnabine

Ester hydrolysis 208
Enzymes: Acyl-coenzyme A thioesterase 12
Products
drugmap

[14C]acetylCoA

wiki

Acetyl-CoA

Amide hydrolysis 3882
Enzymes: Putative N-acetylglucosamine-6-phosphate deacetylase
Products

Metabolite: InChI=1S/C8H16N...

Ester hydrolysis 203
Enzymes: Acetylcholinesterase
Products

Metabolite: InChI=1S/C7H16N...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

3-AcO-PCP

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Triethylene glycol diacetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

SC-17599

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

2,3-Dihydroxypropyl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-AcO-DMT

wiki

O-Acetylbufotenine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Propylene glycol diacetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

16β-(Acetyloxy)-3β,14-dihydroxy-5β-bufa-20,22-dienolide

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Acetoxynitazene

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-[2-(Methylamino)ethyl]-1,2-phenylene diacetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
drugmap

Nitazoxanide

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Benzquinamide

pubchem

Quantril

drugmap

Benzquinamide

wiki

Benzquinamide

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Adrogolide

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

β-Acetoxyamphetamine

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

4-AcO-MiPT

tripsit

4-aco-mipt

isomerdesign

4-AcO-MIPT

druglab

4-AcO-MiPT

wiki

4-Acetoxy-MiPT

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-AcO-indole

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
psychonaut

THC-O

isomerdesign

Δ9-THC acetate

wiki

THC-O-acetate

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

N,O-Diacetylpseudoephedrine

alpha-Oxidation of carboxylic acid BTMR0276
Enzymes: Unspecified gut bacterial enzyme
Products
pubchem

Propionic Acid

drugmap

Propanoic Acid

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Loperamide acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

3-Methyl-1-(2-phenylethyl)-4-(thiophen-2-yl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-Ac-DOM

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-EPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Ethyl acetoxy butanoate

Degradation of aliphatic nitrile to carboxylic acid BTMR1258
Enzymes: 3.5.5.7
Products
pubchem

Acetonitrile

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

O-AMKD

wiki

Acetoxymethylketobemidone

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

EA-2233-2

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

1,2-Dibromoethyl acetate

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Keto hydrolysis BTMR0254
Enzymes: EC 3.7.1.
Products
pubchem

2,6-Diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

(1E)-1,3-Diphenylprop-1-en-2-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Ceftin

drugmap

Cefuroxime axetil

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Allyl acetate

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Ethylene glycol diacetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

3-Methyl-4-(2-methylphenyl)-1-(2-phenylethyl)piperidin-4-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Bisacodyl

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

3-Oxoandrosta-1,4-dien-17β-yl acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-indole

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
tripsit

aspirin

pubchem

Aspirin

drugmap

Aspirin

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-5-Me-indole

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

3-Phenoxypropylene di(acetate)

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Acequinocyl

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Methyl (2S,4aR,6aR,10R,10aR,10bR)-10-(acetyloxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,9-dioxo-1,4,4a,5,6,6a,9,10,10a,10b-decahydro-2H-naphtho[2,1-c]pyran-7-carboxylate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

6,8β-Dimethyl-2-(2-methylbut-3-en-2-yl)ergolin-9β-yl acetate

wiki

Fumigaclavine C

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
wiki

Quingestanol acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

5-AcO-MET

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

AcO-MePEA

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

Isoborneol, acetate

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

AcOPr-NKE

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Phacetoperane

wiki

Levophacetoperane

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

α,β-Oxo-7-methyl-4-AcO-DMT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

4-AcO-PIPT

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
isomerdesign

Acetylmethadol

isomerdesign

Betacetylmethadol

isomerdesign

Levacetylmethadol

drugmap

Levomethadyl Acetate

wiki

Acetylmethadol

wiki

Alphacetylmethadol

wiki

Levacetylmethadol

wiki

Betacetylmethadol

Amide hydrolysis 327
Enzymes: Aspartoacylase
Products

Metabolite: InChI=1S/C6H9NO...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Products
pubchem

T2 Toxin

pubchem

[(4S,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate