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Identification
NamePropanoic Acid
Accession NumberDB03766  (EXPT02641)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number79-09-4
WeightAverage: 74.0785
Monoisotopic: 74.036779436
Chemical FormulaC3H6O2
InChI KeyXBDQKXXYIPTUBI-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
IUPAC Name
propanoic acid
SMILES
CCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsEnolates; Carboxylic Acids
SubstituentsNot Available
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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
Vitamin K MetabolismMetabolicSMP00464
Methylmalonic Aciduria Due to Cobalamin-Related DisordersDiseaseSMP00201
Propanoate MetabolismMetabolicSMP00016
Malonic AciduriaDiseaseSMP00198
Malonyl-coa decarboxylase deficiencyDiseaseSMP00502
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9893
Blood Brain Barrier + 0.941
Caco-2 permeable + 0.6324
P-glycoprotein substrate Non-substrate 0.7959
P-glycoprotein inhibitor I Non-inhibitor 0.9671
P-glycoprotein inhibitor II Non-inhibitor 0.9909
Renal organic cation transporter Non-inhibitor 0.9624
CYP450 2C9 substrate Non-substrate 0.788
CYP450 2D6 substrate Non-substrate 0.9394
CYP450 3A4 substrate Non-substrate 0.8006
CYP450 1A2 substrate Non-inhibitor 0.8922
CYP450 2C9 substrate Non-inhibitor 0.9639
CYP450 2D6 substrate Non-inhibitor 0.9667
CYP450 2C19 substrate Non-inhibitor 0.9794
CYP450 3A4 substrate Non-inhibitor 0.9763
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9876
Ames test Non AMES toxic 0.9401
Carcinogenicity Carcinogens 0.6548
Biodegradation Ready biodegradable 0.9079
Rat acute toxicity 1.4864 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9681
hERG inhibition (predictor II) Non-inhibitor 0.9778
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-20.7 °CPhysProp
boiling point141.1 °CPhysProp
water solubility1E+006 mg/L (at 25 °C)US EPA (1981)
logP0.33HANSCH,C ET AL. (1995)
pKa4.88SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility352.0ALOGPS
logP0.31ALOGPS
logP0.48ChemAxon
logS0.68ALOGPS
pKa (Strongest Acidic)4.75ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.27 m3·mol-1ChemAxon
Polarizability7.24 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraMS/MSLC-MS1D NMR2D NMR
References
Synthesis Reference

James R. Hazen, “Process for production of 3-(hydroxyphenylphosphinyl)-propanoic acid.” U.S. Patent US4769182, issued March, 1978.

US4769182
General ReferenceNot Available
External Links
ResourceLink
KEGG DrugD02310
KEGG CompoundC00163
PubChem Compound1032
PubChem Substance46508742
ChEBI30768
ChEMBL
IUPHAR1062
Guide to Pharmacology1062
HETPPI
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Non-heme chloroperoxidase

Kind: protein

Organism: Pseudomonas fluorescens

Pharmacological action: unknown

Components

Name UniProt ID Details
Non-heme chloroperoxidase O31158 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. Gephyrin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Gephyrin Q9NQX3 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
  3. 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. 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase

Kind: protein

Organism: Pseudomonas fluorescens

Pharmacological action: unknown

Components

Name UniProt ID Details
2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase P96965 Details

4. Alanine racemase

Kind: protein

Organism: Geobacillus stearothermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Alanine racemase P10724 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

Carriers

1. Fatty acid-binding protein, adipocyte

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fatty acid-binding protein, adipocyte P15090 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
  3. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22