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Identification
NameDecanoic Acid
Accession NumberDB03600  (DB03838, EXPT01213)
Typesmall molecule
Groupsexperimental
Description

Decanoic acid is a solid. This compound belongs to the straight chain fatty acids. These are fatty acids with a straight aliphatic chain. The proteins that decanoic acid targets include furin, octanoyltransferase, 3-oxoacyl-[acyl-carrier-protein] synthase 1, peptostreptococcal albumin-binding protein, and putative uncharacterized protein tcp14.

Structure
Thumb
Synonyms
SynonymLanguageCode
Capric acidNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
Categories
CAS number334-48-5
WeightAverage: 172.2646
Monoisotopic: 172.146329884
Chemical FormulaC10H20O2
InChI KeyGHVNFZFCNZKVNT-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
IUPAC Name
decanoic acid
SMILES
CCCCCCCCCC(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
Pathways
PathwayCategorySMPDB ID
Fatty Acid BiosynthesisMetabolicSMP00456
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 Properties
PropertyValueSource
melting point31.9 °CPhysProp
boiling point268.7 °CPhysProp
water solubility61.8 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP4.09HANSCH,C ET AL. (1995)
logS-3.44ADME Research, USCD
pKa4.9BARRATT,MD (1996)
Predicted Properties
PropertyValueSource
water solubility9.46e-02 g/lALOGPS
logP3.93ALOGPS
logP3.59ChemAxon
logS-3.3ALOGPS
pKa (strongest acidic)4.95ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area37.3ChemAxon
rotatable bond count8ChemAxon
refractivity49.48ChemAxon
polarizability21.61ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01571
PubChem Compound2969
PubChem Substance46509055
ChemSpider2863
ChEBI30813
ChEMBL
HETDKA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 3-oxoacyl-[acyl-carrier-protein] synthase 1

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
3-oxoacyl-[acyl-carrier-protein] synthase 1 P0A953 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

2. Furin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Furin P09958 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

3. Peptostreptococcal albumin-binding protein

Kind: protein

Organism: Peptostreptococcus magnus

Pharmacological action: unknown

Components

Name UniProt ID Details
Peptostreptococcal albumin-binding protein Q51911 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

4. Glycolipid transfer protein

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glycolipid transfer protein Q9NZD2 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

5. Octanoyltransferase

Kind: protein

Organism: Mycobacterium tuberculosis

Pharmacological action: unknown

Components

Name UniProt ID Details
Octanoyltransferase Q10404 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

6. Putative uncharacterized protein tcp14

Kind: protein

Organism: Actinoplanes teichomyceticus

Pharmacological action: unknown

Components

Name UniProt ID Details
Putative uncharacterized protein tcp14 Q6ZZJ1 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

Carriers

1. Serum albumin

Kind: protein

Organism: Human

Pharmacological action: no

Components

Name UniProt ID Details
Serum albumin P02768 Details

References:

  1. Kenyon MA, Hamilton JA: 13C NMR studies of the binding of medium-chain fatty acids to human serum albumin. J Lipid Res. 1994 Mar;35(3):458-67. Pubmed
  2. Vorum H, Pedersen AO, Honore B: Fatty acid and drug binding to a low-affinity component of human serum albumin, purified by affinity chromatography. Int J Pept Protein Res. 1992 Nov;40(5):415-22. 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 23, 2014 21:09