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Identification
NameHydroxyacetic Acid
Accession NumberDB03085  (EXPT01629)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
Hydroxyethanoic AcidNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS number79-14-1
WeightAverage: 76.0514
Monoisotopic: 76.016043994
Chemical FormulaC2H4O3
InChI KeyAEMRFAOFKBGASW-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
IUPAC Name
2-hydroxyacetic acid
SMILES
OCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassHydroxy Acids and Derivatives
SubclassAlpha Hydroxy Acids and Derivatives
Direct parentAlpha Hydroxy Acids and Derivatives
Alternative parentsPrimary Alcohols; Polyamines; Enolates; Carboxylic Acids
Substituentscarboxylic acid derivative; enolate; carboxylic acid; polyamine; primary alcohol; alcohol
Classification descriptionThis compound belongs to the alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl 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
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.893
Blood Brain Barrier + 0.651
Caco-2 permeable - 0.7739
P-glycoprotein substrate Non-substrate 0.7721
P-glycoprotein inhibitor I Non-inhibitor 0.976
P-glycoprotein inhibitor II Non-inhibitor 0.9877
Renal organic cation transporter Non-inhibitor 0.9549
CYP450 2C9 substrate Non-substrate 0.8584
CYP450 2D6 substrate Non-substrate 0.9123
CYP450 3A4 substrate Non-substrate 0.8096
CYP450 1A2 substrate Non-inhibitor 0.9308
CYP450 2C9 substrate Non-inhibitor 0.9635
CYP450 2D6 substrate Non-inhibitor 0.9736
CYP450 2C19 substrate Non-inhibitor 0.9756
CYP450 3A4 substrate Non-inhibitor 0.9693
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.989
Ames test Non AMES toxic 0.9556
Carcinogenicity Non-carcinogens 0.6589
Biodegradation Ready biodegradable 0.9398
Rat acute toxicity 1.5594 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9917
hERG inhibition (predictor II) Non-inhibitor 0.9585
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point79.5 °CPhysProp
logP-1.11HANSCH,C ET AL. (1995)
pKa3.83SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility608.0ALOGPS
logP-1ALOGPS
logP-1ChemAxon
logS0.9ALOGPS
pKa (Strongest Acidic)3.53ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity14.35 m3·mol-1ChemAxon
Polarizability6.2 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis Reference

David Y. Tang, Arthur M. Foster, “(3-Trifluoromethylphenyl)-alpha-hydroxyacetic acid and process for preparation.” U.S. Patent US4296244, issued January, 1977.

US4296244
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC00160
PubChem Compound757
PubChem Substance46508186
ChEBI29805
ChEMBL
HETGOA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glucose-6-phosphate 1-dehydrogenase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glucose-6-phosphate 1-dehydrogenase P11413 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. Glycine oxidase

Kind: protein

Organism: Bacillus subtilis (strain 168)

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycine oxidase O31616 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20