1-(3,4-Methylenedioxyphenyl)propane-1,2-dione

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1-(3,4-Methylenedioxyphenyl)propane-1,2-dione

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SMILES:CC(=O)C(=O)C1=CC2=C(C=C1)OCO2

InChI:InChI=1S/C10H8O4/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4H,5H2,1H3

InChI key:FGXKZQWZZVCYBF-UHFFFAOYSA-N

Synonymes: 1-(1,3-Benzodioxol-5-yl)propane-1,2-dione,1-(3,4-Methylenedioxyphenyl)-1,2-propanedione,MDPPP-M (-C4H8N,+O),1,2-Propanedione,1-((3,4-methylenedioxy)phenyl),1-(1,3-benzodioxol-5-yl)propane-1,2-dione,1-(3,4-Methylenedioxyphenyl)propane-1,2-dione
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)
0.51
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
-1.37
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
-0.49
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
Reduction of carbonyl BTMR0368
Enzymes: 1.1.1.184
Reagents

InChI=1S/C10H10O4/c1...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C10H8O...

Methylenedioxy ring opening BTMR1177
Enzymes: CYP1A2 CYP2D6
Reagents

InChI=1S/C9H8O4/c1-5...

alpha-Hydroxylation of carbonyl group BTMR1054
Reagents

Metabolite: InChI=1S/C10H8O...

Reduction of ketone to alcohol BTMR1171
Enzymes: CYP2C9
Reagents

Metabolite: InChI=1S/C10H10...

Reduction of ketone to alcohol BTMR1171
Enzymes: CYP2C9
Reagents

Metabolite: InChI=1S/C10H10...

Réactions qui produisent du métabolisme à partir de cette molécule
N-Dealkylation of acyclic secondary amine BTMR1140
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PRONE

N-Dealkylation of tertiary carboxamide BTMR1139
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Methylone TFA

N-Dealkylation of acyclic secondary amine BTMR1140
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1-(2H-1,3-Benzodioxol-5-yl)-2-[(prop-2-en-1-yl)amino]propan-1-one

N-Dealkylation of tertiary carboxamide BTMR1139
Products
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Methylone HFBA

N-Dealkylation of acyclic secondary amine BTMR1140
Products
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BMDP

wiki

Benzylone

N-Dealkylation of acyclic secondary amine BTMR1140
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1-(2H-1,3-Benzodioxol-5-yl)-2-(butylamino)propan-1-one

N-Dealkylation of acyclic tertiary amine BTMR1142
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N-(Cyclopropylmethyl)methylone

N-Dealkylation of acyclic secondary amine BTMR1140
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1-(2H-1,3-Benzodioxol-5-yl)-2-[(propan-2-yl)amino]propan-1-one

N-Dealkylation of alicyclic tertiary amine BTMR1144
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1-(2H-1,3-Benzodioxol-5-yl)-2-(piperidin-1-yl)propan-1-one

N-Dealkylation of acyclic tertiary amine BTMR1142
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MDMEC

N-Dealkylation of tertiary carboxamide BTMR1139
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N-Propanoylmethylone

N-Dealkylation of acyclic tertiary amine BTMR1142
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N-Cyclohexylmethylone

N-Dealkylation of acyclic tertiary amine BTMR1142
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N-Propylmethylone

N-Dealkylation of acyclic tertiary amine BTMR1142
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DEONE

N-Dealkylation of tertiary carboxamide BTMR1139
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NAc-Ethylone

N-Dealkylation of acyclic tertiary amine BTMR1142
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tripsit

dimethylone

isomerdesign

DMONE

wiki

Dimethylone

N-Dealkylation of alicyclic tertiary amine BTMR1144
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MDPPP

wiki

3',4'-Methylenedioxy-α-pyrrolidinopropiophenone

N-Dealkylation of acyclic secondary amine BTMR1140
Products
psychonaut

Methylone

tripsit

methylone

isomerdesign

Methylone

pubchem

Methylone

druglab

Méthylone

wiki

Methylone

N-Dealkylation of acyclic secondary amine BTMR1140
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isomerdesign

Tertylone

N-Dealkylation of acyclic secondary amine BTMR1140
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1-(2H-1,3-Benzodioxol-5-yl)-2-(cyclopropylamino)propan-1-one

N-Dealkylation of tertiary carboxamide BTMR1139
Products
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Methylone PFPA

N-Dealkylation of tertiary carboxamide BTMR1139
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N-Acetylmethylone

N-Dealkylation of acyclic tertiary amine BTMR1142
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N-Allylmethylone

N-Dealkylation of acyclic secondary amine BTMR1140
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1-(2H-1,3-Benzodioxol-5-yl)-2-(pentylamino)propan-1-one

N-Dealkylation of acyclic secondary amine BTMR1140
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Propylone

N-Dealkylation of acyclic secondary amine BTMR1140
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1-(2H-1,3-Benzodioxol-5-yl)-2-[(butan-2-yl)amino]propan-1-one

N-Dealkylation of alicyclic tertiary amine BTMR1144
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2-(Azepan-1-yl)-1-(2H-1,3-benzodioxol-5-yl)propan-1-one

N-Dealkylation of tertiary carboxamide BTMR1139
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N-Formylmethylone

N-Dealkylation of acyclic secondary amine BTMR1140
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1-(2H-1,3-Benzodioxol-5-yl)-2-[(2-methylpropyl)amino]propan-1-one

N-Dealkylation of acyclic secondary amine BTMR1140
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1-(2H-1,3-Benzodioxol-5-yl)-2-(hexylamino)propan-1-one

N-Dealkylation of acyclic secondary amine BTMR1140
Products
isomerdesign

Cyputylone

wiki

N-Cyclohexylmethylone

N-Dealkylation of acyclic secondary amine BTMR1140
Products
psychonaut

Ethylone

tripsit

ethylone

isomerdesign

EtONE

druglab

Ethylone

wiki

Ethylone