4-methylthio-2-oxobutanoic acid
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Identification
- Generic Name
- 4-methylthio-2-oxobutanoic acid
- DrugBank Accession Number
- DB02238
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 148.18
Monoisotopic: 148.019414812 - Chemical Formula
- C5H8O3S
- Synonyms
- 2-Keto-4-methylthiobutyric acid
- 2-Oxo-4-thiomethylbutyric acid
- 4-Methylmercapto-2-oxobutyrate
- 4-Methylthio-2-ketobutyric acid
- alpha-Keto-gamma-methiolbutyrate
- alpha-Ketomethionine
- gamma-Methiol-keto-butyric acid
- S-Methyl-alpha-ketobutyric acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAminotransferase Not Available Thermus thermophilus - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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- Toxicity
Not Available
- Pathways
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Thia fatty acids
- Alternative Parents
- Short-chain keto acids and derivatives / Alpha-keto acids and derivatives / Alpha-hydroxy ketones / Sulfenyl compounds / Monocarboxylic acids and derivatives / Dialkylthioethers / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alpha-hydroxy ketone / Alpha-keto acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkylthioether / Hydrocarbon derivative / Keto acid / Ketone
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- 2-oxo monocarboxylic acid, sulfur-containing carboxylic acid (CHEBI:33574) / Oxo fatty acids (C01180) / Oxo fatty acids (LMFA01060170)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 286060413U
- CAS number
- 583-92-6
- InChI Key
- SXFSQZDSUWACKX-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
- IUPAC Name
- 4-(methylsulfanyl)-2-oxobutanoic acid
- SMILES
- CSCCC(=O)C(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001553
- KEGG Compound
- C01180
- PubChem Compound
- 473
- PubChem Substance
- 46507979
- ChemSpider
- 460
- BindingDB
- 154571
- ChEBI
- 33574
- ChEMBL
- CHEMBL1233860
- ZINC
- ZINC000001532883
- PDBe Ligand
- KMT
- PDB Entries
- 1v2e / 4lce / 4lcj / 5i8y / 5i91 / 6e1j
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 7.44 mg/mL ALOGPS logP -0.07 ALOGPS logP 1.12 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 3.3 Chemaxon pKa (Strongest Basic) -9.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 35.07 m3·mol-1 Chemaxon Polarizability 14.21 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9831 Blood Brain Barrier + 0.9568 Caco-2 permeable + 0.5318 P-glycoprotein substrate Non-substrate 0.638 P-glycoprotein inhibitor I Non-inhibitor 0.9155 P-glycoprotein inhibitor II Non-inhibitor 0.9488 Renal organic cation transporter Non-inhibitor 0.8667 CYP450 2C9 substrate Non-substrate 0.7818 CYP450 2D6 substrate Non-substrate 0.8647 CYP450 3A4 substrate Non-substrate 0.627 CYP450 1A2 substrate Non-inhibitor 0.8051 CYP450 2C9 inhibitor Non-inhibitor 0.9043 CYP450 2D6 inhibitor Non-inhibitor 0.9586 CYP450 2C19 inhibitor Non-inhibitor 0.9282 CYP450 3A4 inhibitor Non-inhibitor 0.9821 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9923 Ames test Non AMES toxic 0.8958 Carcinogenicity Non-carcinogens 0.8137 Biodegradation Ready biodegradable 0.8162 Rat acute toxicity 1.9940 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9648 hERG inhibition (predictor II) Non-inhibitor 0.9455
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 128.5329087 predictedDarkChem Lite v0.1.0 [M-H]- 128.7059087 predictedDarkChem Lite v0.1.0 [M-H]- 128.27989 predictedDeepCCS 1.0 (2019) [M+H]+ 129.3805087 predictedDarkChem Lite v0.1.0 [M+H]+ 130.6106087 predictedDarkChem Lite v0.1.0 [M+H]+ 131.04515 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.7366087 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.6749087 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.52533 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAminotransferase
- Kind
- Protein
- Organism
- Thermus thermophilus
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- kynurenine-oxoglutarate transaminase activity
- Gene Name
- Not Available
- Uniprot ID
- Q75WK2
- Uniprot Name
- Aminotransferase
- Molecular Weight
- 42270.13 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52