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Identification
Name3-(4-HYDROXY-PHENYL)PYRUVIC ACID
Accession NumberDB07718
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 180.1574
Monoisotopic: 180.042258744
Chemical FormulaC9H8O4
InChI KeyInChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
IUPAC Name
3-(4-hydroxyphenyl)-2-oxopropanoic acid
SMILES
OC(=O)C(=O)CC1=CC=C(O)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenylpyruvic Acid Derivatives
Direct parentPhenylpyruvic Acid Derivatives
Alternative parentsPhenylpropanoic Acids; Phenols and Derivatives; Alpha Keto-Acids and Derivatives; Ketones; Polyamines; Enols; Enolates; Carboxylic Acids; Keto Acids and Derivatives
Substituentsphenol derivative; keto acid; alpha-keto acid; ketone; carboxylic acid; enol; enolate; polyamine; carboxylic acid derivative; carbonyl group
Classification descriptionThis compound belongs to the phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
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
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8829
Blood Brain Barrier + 0.6663
Caco-2 permeable - 0.6945
P-glycoprotein substrate Non-substrate 0.7002
P-glycoprotein inhibitor I Non-inhibitor 0.961
P-glycoprotein inhibitor II Non-inhibitor 0.9607
Renal organic cation transporter Non-inhibitor 0.9201
CYP450 2C9 substrate Non-substrate 0.8473
CYP450 2D6 substrate Non-substrate 0.9196
CYP450 3A4 substrate Non-substrate 0.7244
CYP450 1A2 substrate Non-inhibitor 0.9836
CYP450 2C9 substrate Non-inhibitor 0.9768
CYP450 2D6 substrate Non-inhibitor 0.9701
CYP450 2C19 substrate Non-inhibitor 0.9761
CYP450 3A4 substrate Non-inhibitor 0.965
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9844
Ames test Non AMES toxic 0.896
Carcinogenicity Non-carcinogens 0.9065
Biodegradation Ready biodegradable 0.8661
Rat acute toxicity 1.7101 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9655
hERG inhibition (predictor II) Non-inhibitor 0.9699
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.49e+00 g/lALOGPS
logP1.12ALOGPS
logP1.6ChemAxon
logS-2.1ALOGPS
pKa (strongest acidic)2.91ChemAxon
pKa (strongest basic)-6ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area74.6ChemAxon
rotatable bond count3ChemAxon
refractivity44.69ChemAxon
polarizability16.78ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound979
PubChem Substance99444189
ChemSpider954
ChEBI15999
ChEMBL
HETENO
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Prothrombin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Prothrombin P00734 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Macrophage migration inhibitory factor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Macrophage migration inhibitory factor P14174 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

3. Prephenate dehydrogenase

Kind: protein

Organism: Aquifex aeolicus (strain VF5)

Pharmacological action: unknown

Components

Name UniProt ID Details
Prephenate dehydrogenase O67636 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
Drug created on September 15, 2010 15:25 / Updated on September 16, 2013 18:07