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Identification
NameIsovaleric Acid
Accession NumberDB03750  (EXPT01947)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number503-74-2
WeightAverage: 102.1317
Monoisotopic: 102.068079564
Chemical FormulaC5H10O2
InChI KeyGWYFCOCPABKNJV-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
IUPAC Name
3-methylbutanoic acid
SMILES
CC(C)CC(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
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9844
Blood Brain Barrier + 0.971
Caco-2 permeable + 0.6361
P-glycoprotein substrate Non-substrate 0.7869
P-glycoprotein inhibitor I Non-inhibitor 0.9626
P-glycoprotein inhibitor II Non-inhibitor 0.9828
Renal organic cation transporter Non-inhibitor 0.9629
CYP450 2C9 substrate Non-substrate 0.7987
CYP450 2D6 substrate Non-substrate 0.9134
CYP450 3A4 substrate Non-substrate 0.7139
CYP450 1A2 substrate Non-inhibitor 0.9161
CYP450 2C9 substrate Non-inhibitor 0.9679
CYP450 2D6 substrate Non-inhibitor 0.956
CYP450 2C19 substrate Non-inhibitor 0.9757
CYP450 3A4 substrate Non-inhibitor 0.983
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.991
Ames test Non AMES toxic 0.9833
Carcinogenicity Carcinogens 0.6507
Biodegradation Ready biodegradable 0.8676
Rat acute toxicity 1.7106 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9823
hERG inhibition (predictor II) Non-inhibitor 0.9741
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-29.3 °CPhysProp
boiling point176.5 °CPhysProp
water solubility4.07E+004 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP1.16HANSCH,C ET AL. (1995)
pKa4.77 (at 20 °C)KORTUM,G ET AL (1961)
Predicted Properties
PropertyValueSource
water solubility6.49e+01 g/lALOGPS
logP1.26ALOGPS
logP1.21ChemAxon
logS-0.2ALOGPS
pKa (strongest acidic)5.01ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.3ChemAxon
rotatable bond count2ChemAxon
refractivity26.42ChemAxon
polarizability10.99ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC08262
PubChem Compound10430
PubChem Substance46506297
ChEBI28484
ChEMBL
HETIVA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 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

2. Aspartate aminotransferase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Aspartate aminotransferase P00509 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. Pseudomonalisin

Kind: protein

Organism: Pseudomonas sp. (strain 101)

Pharmacological action: unknown

Components

Name UniProt ID Details
Pseudomonalisin P42790 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 17:22