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Identification
Name3-Hydroxy-Propanoic Acid
Accession NumberDB03688  (EXPT00183)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 90.0779
Monoisotopic: 90.031694058
Chemical FormulaC3H6O3
InChI KeyInChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)
IUPAC Name
3-hydroxypropanoic acid
SMILES
OCCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassHydroxy Acids and Derivatives
SubclassBeta Hydroxy Acids and Derivatives
Direct parentBeta 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 beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
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 + 0.9305
Blood Brain Barrier + 0.818
Caco-2 permeable - 0.5772
P-glycoprotein substrate Non-substrate 0.7849
P-glycoprotein inhibitor I Non-inhibitor 0.9723
P-glycoprotein inhibitor II Non-inhibitor 0.9707
Renal organic cation transporter Non-inhibitor 0.9256
CYP450 2C9 substrate Non-substrate 0.8478
CYP450 2D6 substrate Non-substrate 0.9004
CYP450 3A4 substrate Non-substrate 0.7941
CYP450 1A2 substrate Non-inhibitor 0.8297
CYP450 2C9 substrate Non-inhibitor 0.9443
CYP450 2D6 substrate Non-inhibitor 0.9582
CYP450 2C19 substrate Non-inhibitor 0.95
CYP450 3A4 substrate Non-inhibitor 0.9343
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9779
Ames test Non AMES toxic 0.9211
Carcinogenicity Non-carcinogens 0.7613
Biodegradation Ready biodegradable 0.9714
Rat acute toxicity 1.5815 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9709
hERG inhibition (predictor II) Non-inhibitor 0.9625
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.47e+02 g/lALOGPS
logP-0.95ALOGPS
logP-0.8ChemAxon
logS0.86ALOGPS
pKa (strongest acidic)4.2ChemAxon
pKa (strongest basic)-2.5ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count2ChemAxon
polar surface area57.53ChemAxon
rotatable bond count2ChemAxon
refractivity19.05ChemAxon
polarizability8.15ChemAxon
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
PubChem Compound68152
PubChem Substance46508403
ChEBI33404
ChEMBL
HET3OH
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Pimelyl-[acyl-carrier protein] methyl ester esterase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Pimelyl-[acyl-carrier protein] methyl ester esterase P13001 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 17:22