Formic Acid

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Formic Acid

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Formic Acid

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SMILES:O=CO

InChI:InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)

InChI key:BDAGIHXWWSANSR-UHFFFAOYSA-N

Synonymes: hydrogen carboxylate, CHEBI:15740, Formic acid, ion(1-), BDAGIHXWWSANSR-UHFFFAOYSA-M, 71-47-6, GTPL4540, STL483235, formiate, AC1L18W4, HCO2 anion, a carboxyl group,formate, CTK5I5292, DTXSID60221219, CHEMBL183491, methanoate, Hydrogencarboxylic acid, Formate ion, aminate, BDBM50155538, formylate, HCOO-

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)
2.61
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
-0.61
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
-2.13
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 produisent du métabolisme à partir de cette molécule
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of fused benzene BTMR0284
Enzymes: Unspecified bacterial decarboxylase
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of phenolic acid BTMR1287
Enzymes: Bacterial phenolic acid decarboxylase (EC 4.1.1.-)
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of fused benzene BTMR0284
Enzymes: Unspecified bacterial decarboxylase
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Amide hydrolysis 3399
Enzymes: Kynurenine formamidase
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Products
Decarboxylation of fused benzene BTMR0284
Enzymes: Unspecified bacterial decarboxylase
Products
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Products
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products
Amide hydrolysis 3397
Enzymes: Kynurenine formamidase
Amide hydrolysis 3399
Enzymes: Kynurenine formamidase
Products

Metabolite: InChI=1S/C11H12...

Demethylation 1476
Enzymes: Lanosterol 14-alpha demethylase
Products
Amide hydrolysis 3398
Enzymes: Kynurenine formamidase
Products

Metabolite: InChI=1S/C8H7NO...

Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Ester hydrolysis 2119
Enzymes: S-formylglutathione hydrolase
Amide hydrolysis 3398
Enzymes: Kynurenine formamidase
Products

Metabolite: InChI=1S/C8H7NO...

Hydrolysis of bond 2427
Enzymes: GTP cyclohydrolase 1
Products

Metabolite: InChI=1S/C10H18...

Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Products
Decarboxylation of fused benzene BTMR0284
Enzymes: Unspecified bacterial decarboxylase
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Hydrolysis of carboxylic acid ester BTMR0143
Enzymes: 3.1.1.1
Decarboxylation of fused benzene BTMR0284
Enzymes: Unspecified bacterial decarboxylase
Products
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Amide hydrolysis 3399
Enzymes: Kynurenine formamidase
Products

Metabolite: InChI=1S/C11H12...

Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of benzoic acid BTMR0282
Enzymes: Unspecified bacterial decarboxylase
Oxygenation 3864
Enzymes: 1,2-dihydroxy-3-keto-5-methylthiopentene dioxygenase
Products

Metabolite: InChI=1S/C6H10O...

Decarboxylation of phenolic acid BTMR1287
Enzymes: Bacterial phenolic acid decarboxylase (EC 4.1.1.-)
Decarboxylation of fused benzene BTMR0284
Enzymes: Unspecified bacterial decarboxylase
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28
Decarboxylation of aromatic L-amino acid BTMR1288
Enzymes: 4.1.1.28