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Identification
Name2-Oxobutanoic Acid
Accession NumberDB04553  (EXPT00126)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number600-18-0
WeightAverage: 102.0886
Monoisotopic: 102.031694058
Chemical FormulaC4H6O3
InChI KeyInChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
IUPAC Name
2-oxobutanoic acid
SMILES
CCC(=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassKeto-Acids and Derivatives
SubclassAlpha Keto-Acids and Derivatives
Direct parentAlpha Keto-Acids and Derivatives
Alternative parentsKetones; Polyamines; Enolates; Carboxylic Acids; Keto Acids and Derivatives
Substituentsketone; enolate; polyamine; carboxylic acid; carboxylic acid derivative; carbonyl group
Classification descriptionThis compound belongs to the alpha keto-acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
Pathways
PathwayCategorySMPDB ID
Threonine and 2-Oxobutanoate DegradationMetabolicSMP00452
Selenoamino Acid MetabolismMetabolicSMP00029
S-Adenosylhomocysteine (SAH) Hydrolase DeficiencyDiseaseSMP00214
Methionine Adenosyltransferase DeficiencyDiseaseSMP00221
Homocystinuria-megaloblastic anemia due to defect in cobalamin metabolism, cblG complementation typeDiseaseSMP00570
Cystathionine Beta-Synthase DeficiencyDiseaseSMP00177
Homocystinuria, cystathionine beta-synthase deficiencyDiseaseSMP00515
Gamma-cystathionase deficiency (CTH)DiseaseSMP00514
Methylenetetrahydrofolate Reductase Deficiency (MTHFRD)DiseaseSMP00340
Glycine N-methyltransferase DeficiencyDiseaseSMP00222
Dimethylglycine Dehydrogenase DeficiencyDiseaseSMP00242
Dihydropyrimidine Dehydrogenase Deficiency (DHPD)DiseaseSMP00179
Homocysteine DegradationMetabolicSMP00455
DimethylglycinuriaDiseaseSMP00484
Glycine and Serine MetabolismMetabolicSMP00004
Non Ketotic HyperglycinemiaDiseaseSMP00223
Hyperglycinemia, non-ketoticDiseaseSMP00485
HypermethioninemiaDiseaseSMP00341
Methionine MetabolismMetabolicSMP00033
SarcosinemiaDiseaseSMP00244
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9869
Blood Brain Barrier + 0.9228
Caco-2 permeable - 0.6181
P-glycoprotein substrate Non-substrate 0.776
P-glycoprotein inhibitor I Non-inhibitor 0.8942
P-glycoprotein inhibitor II Non-inhibitor 0.9606
Renal organic cation transporter Non-inhibitor 0.9541
CYP450 2C9 substrate Non-substrate 0.8362
CYP450 2D6 substrate Non-substrate 0.9289
CYP450 3A4 substrate Non-substrate 0.7712
CYP450 1A2 substrate Non-inhibitor 0.9532
CYP450 2C9 substrate Non-inhibitor 0.9075
CYP450 2D6 substrate Non-inhibitor 0.9664
CYP450 2C19 substrate Non-inhibitor 0.9475
CYP450 3A4 substrate Non-inhibitor 0.9805
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9876
Ames test Non AMES toxic 0.8311
Carcinogenicity Non-carcinogens 0.5313
Biodegradation Ready biodegradable 0.9387
Rat acute toxicity 1.6927 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9835
hERG inhibition (predictor II) Non-inhibitor 0.969
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point33 °CPhysProp
Predicted Properties
PropertyValueSource
water solubility7.92e+01 g/lALOGPS
logP0.07ALOGPS
logP0.77ChemAxon
logS-0.11ALOGPS
pKa (strongest acidic)3.19ChemAxon
pKa (strongest basic)-9.7ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area54.37ChemAxon
rotatable bond count2ChemAxon
refractivity22.62ChemAxon
polarizability9.2ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00109
PubChem Compound58
PubChem Substance46504977
ChEBI30831
ChEMBL
HET2KT
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Methylmalonyl-CoA carboxyltransferase 5S subunit

Kind: protein

Organism: Propionibacterium freudenreichii subsp. shermanii

Pharmacological action: unknown

Components

Name UniProt ID Details
Methylmalonyl-CoA carboxyltransferase 5S subunit Q70AC7 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. 1-aminocyclopropane-1-carboxylate deaminase

Kind: protein

Organism: Pseudomonas sp. (strain ACP)

Pharmacological action: unknown

Components

Name UniProt ID Details
1-aminocyclopropane-1-carboxylate deaminase Q00740 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:25