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Name |
3-Methyl-2-oxovaleric acid
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Molecular Formula | C6H10O3 | |
IUPAC Name* |
3-methyl-2-oxopentanoic acid
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SMILES |
CCC(C)C(=O)C(=O)O
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InChI |
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
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InChIKey |
JVQYSWDUAOAHFM-UHFFFAOYSA-N
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Synonyms |
3-Methyl-2-oxovaleric acid; 1460-34-0; 3-Methyl-2-oxopentanoic acid; alpha-Keto-beta-methylvaleric acid; ketoisoleucine; 3-Ethyl-3-methylpyruvic acid; 3-methyl-2-oxo-pentanoic acid; 2-oxo-3-methyl-n-valeric acid; 3-Methyl-2-oxovaleric; Pentanoic acid, 3-methyl-2-oxo-; 2-Oxo-3-methylpentanoic acid; 2-Oxo-3-methylvalerate; 787T50HCIV; 3-methyl-2-oxopentanoate; 2-OXO-3-METHYLVALERIC ACID; 2-oxoisoleucine; alpha-keto-beta-methyl-n-valeric acid; UNII-787T50HCIV; 39748-49-7; (1)-3-Methyl-2-oxovaleric acid; EINECS 215-955-0; EINECS 254-616-1; methyl ethyl pyruvic acid; C03465; 3-Methyl-2-oxopentanoicacid; SCHEMBL43232; 2-keto-3-methyl-valeric acid; CHEBI:35932; DTXSID50862670; DL-3-METHYL-2-OXOPENTANOATE; MFCD00002582; (+/-)-3-methyl-2-oxopentanoic acid; AKOS006220526; DL-3-METHYL-2-OXOVALERIC ACID; VALERIC ACID, 3-METHYL-2-OXO-; DL-3-ETHYL-3-METHYLPYRUVIC ACID; DL-3-METHYL-2-OXOPENTANOIC ACID; 3-METHYL-2-OXOVALERIC ACID, DL-; AS-58809; DL-3-METHYL-2-OXO PENTANOIC ACID; 3-Methyl-2-oxopentanoic acid, AldrichCPR; HY-113063; 3-METHYL-2-OXOPENTANOIC ACID [FHFI]; CS-0059473; FT-0628729; FT-0703216; K0020; .ALPHA.-OXO-.BETA.-METHYLVALERIC ACID; FEMA NO. 3870, ACID-(+/-)-; .ALPHA.-KETO-.BETA.-METHYLVALERIC ACID; F16679; 3-METHYL-2-OXOPENTANOIC ACID, (+/-)-; EN300-1852217; .ALPHA.-KETO-.BETA.-METHYL-N-VALERIC ACID; .ALPHA.-OXO-.BETA.-METHYL-N-VALERIC ACID; W-108131; Q23905808; Z1205493610
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CAS | 1460-34-0 | |
PubChem CID | 47 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 130.14 | ALogp: | 1.1 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 54.4 | Aromatic Rings: | 0 |
Heavy Atoms: | 9 | QED Weighted: | 0.582 |
Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00005830 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.033 |
Blood-Brain-Barrier Penetration (BBB): | 0.372 | Plasma Protein Binding (PPB): | 63.57% |
Volume Distribution (VD): | 0.21 | Fu: | 41.51% |
CYP1A2-inhibitor: | 0.064 | CYP1A2-substrate: | 0.254 |
CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.065 |
CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.636 |
CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.219 |
CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.208 |
Clearance (CL): | 4.211 | Half-life (T1/2): | 0.839 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.176 |
Drug-inuced Liver Injury (DILI): | 0.498 | AMES Toxicity: | 0.015 |
Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.007 |
Skin Sensitization: | 0.228 | Carcinogencity: | 0.023 |
Eye Corrosion: | 0.905 | Eye Irritation: | 0.988 |
Respiratory Toxicity: | 0.387 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000289 | ![]() |
0.560 | D0G4JI | ![]() |
0.400 | ||
ENC000061 | ![]() |
0.400 | D0A8CJ | ![]() |
0.343 | ||
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0.375 | D0ZK8H | ![]() |
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ENC000141 | ![]() |
0.375 | D06XGW | ![]() |
0.306 | ||
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0.296 | ||
ENC000149 | ![]() |
0.346 | D08QGD | ![]() |
0.286 | ||
ENC000351 | ![]() |
0.345 | D01FJT | ![]() |
0.286 | ||
ENC000780 | ![]() |
0.343 | D0I0EG | ![]() |
0.283 | ||
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0.326 | D06VNK | ![]() |
0.273 | ||
ENC005324 | ![]() |
0.326 | D00ENY | ![]() |
0.270 |