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Identification
NameHeptanoic Acid
Accession NumberDB02938  (EXPT02907)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 130.1849
Monoisotopic: 130.099379692
Chemical FormulaC7H14O2
InChI KeyInChIKey=MNWFXJYAOYHMED-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
IUPAC Name
heptanoic acid
SMILES
CCCCCCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassFatty Acids and Conjugates
SubclassStraight Chain Fatty Acids
Direct parentStraight Chain Fatty Acids
Alternative parentsPolyamines; Enolates; Carboxylic Acids
Substituentsenolate; polyamine; carboxylic acid; carboxylic acid derivative
Classification descriptionThis compound belongs to the straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
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 + 0.9888
Blood Brain Barrier + 0.9488
Caco-2 permeable + 0.8326
P-glycoprotein substrate Non-substrate 0.6321
P-glycoprotein inhibitor I Non-inhibitor 0.9598
P-glycoprotein inhibitor II Non-inhibitor 0.9277
Renal organic cation transporter Non-inhibitor 0.9266
CYP450 2C9 substrate Non-substrate 0.7886
CYP450 2D6 substrate Non-substrate 0.8956
CYP450 3A4 substrate Non-substrate 0.6982
CYP450 1A2 substrate Inhibitor 0.8326
CYP450 2C9 substrate Non-inhibitor 0.8808
CYP450 2D6 substrate Non-inhibitor 0.9554
CYP450 2C19 substrate Non-inhibitor 0.9578
CYP450 3A4 substrate Non-inhibitor 0.9484
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9647
Ames test Non AMES toxic 0.9865
Carcinogenicity Non-carcinogens 0.6452
Biodegradation Ready biodegradable 0.8795
Rat acute toxicity 1.3275 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9322
hERG inhibition (predictor II) Non-inhibitor 0.8868
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.98e+00 g/lALOGPS
logP2.41ALOGPS
logP2.26ChemAxon
logS-1.6ALOGPS
pKa (strongest acidic)5.15ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.3ChemAxon
rotatable bond count5ChemAxon
refractivity35.67ChemAxon
polarizability15.33ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis Reference

Umberto Valcavi, Sergio Innocenti, Enrico Bosone, Paolo Farina, Vittorio Marotta, Gianbattista Zabban, “Process for preparing 7-(2-hexyl-5-hydroxy-cyclopentyl)-heptanoic acid.” U.S. Patent US4894473, issued September, 1985.

US4894473
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound8094
PubChem Substance46505604
ChEBI45571
ChEMBL
HETSHV
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Phospholipase A2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Phospholipase A2 P04054 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:19