Capric acid

Identification

Generic Name
Capric acid
DrugBank Accession Number
DB03600
Background

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.

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 172.2646
Monoisotopic: 172.146329884
Chemical Formula
C10H20O2
Synonyms
  • 1-nonanecarboxylic acid
  • Capric acid
  • Decanoic acid
  • n-capric acid
  • n-decanoic acid
  • n-decylic acid
External IDs
  • FEMA NO. 2364
  • NSC-5025
  • PALMAC-99-10
  • PRIFAC-2906

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFurinNot AvailableHumans
UPeptostreptococcal albumin-binding proteinNot AvailablePeptostreptococcus magnus
UGlycolipid transfer proteinNot AvailableHumans
UOctanoyltransferaseNot AvailableMycobacterium tuberculosis
UPutative uncharacterized protein tcp14Not AvailableActinoplanes teichomyceticus
UPeroxisome proliferator-activated receptor gamma
ligand
Humans
U3-oxoacyl-[acyl-carrier-protein] synthase 1Not AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
PathwayCategory
Fatty Acid BiosynthesisMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
AcenocoumarolThe therapeutic efficacy of Acenocoumarol can be increased when used in combination with Capric acid.
DicoumarolThe therapeutic efficacy of Dicoumarol can be increased when used in combination with Capric acid.
FluindioneThe therapeutic efficacy of Fluindione can be increased when used in combination with Capric acid.
PhenindioneThe therapeutic efficacy of Phenindione can be increased when used in combination with Capric acid.
PhenprocoumonThe therapeutic efficacy of Phenprocoumon can be increased when used in combination with Capric acid.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
medium-chain fatty acid, straight-chain saturated fatty acid (CHEBI:30813) / Straight chain fatty acids, Saturated fatty acids (C01571) / Straight chain fatty acids (LMFA01010010)
Affected organisms
Not Available

Chemical Identifiers

UNII
4G9EDB6V73
CAS number
334-48-5
InChI Key
GHVNFZFCNZKVNT-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

References

General References
Not Available
Human Metabolome Database
HMDB0000511
KEGG Compound
C01571
PubChem Compound
2969
PubChem Substance
46509055
ChemSpider
2863
BindingDB
50239187
RxNav
22380
ChEBI
30813
ChEMBL
CHEMBL107498
ZINC
ZINC000001529229
PDBe Ligand
DKA
Wikipedia
Decanoic_acid
PDB Entries
1e7e / 1f91 / 1fk0 / 1gxs / 1p8j / 1qqs / 1t5m / 1t5n / 1tf0 / 1tfj
show 27 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)31.9 °CPhysProp
boiling point (°C)268.7 °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 Solubility0.0946 mg/mLALOGPS
logP3.93ALOGPS
logP3.59Chemaxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.95Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity49.48 m3·mol-1Chemaxon
Polarizability21.61 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9888
Blood Brain Barrier+0.9488
Caco-2 permeable+0.8326
P-glycoprotein substrateNon-substrate0.6321
P-glycoprotein inhibitor INon-inhibitor0.9598
P-glycoprotein inhibitor IINon-inhibitor0.9277
Renal organic cation transporterNon-inhibitor0.9266
CYP450 2C9 substrateNon-substrate0.7886
CYP450 2D6 substrateNon-substrate0.8956
CYP450 3A4 substrateNon-substrate0.6982
CYP450 1A2 substrateInhibitor0.8326
CYP450 2C9 inhibitorNon-inhibitor0.8808
CYP450 2D6 inhibitorNon-inhibitor0.9554
CYP450 2C19 inhibitorNon-inhibitor0.9578
CYP450 3A4 inhibitorNon-inhibitor0.9484
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9647
Ames testNon AMES toxic0.9865
CarcinogenicityNon-carcinogens0.6452
BiodegradationReady biodegradable0.8795
Rat acute toxicity1.3275 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9322
hERG inhibition (predictor II)Non-inhibitor0.8868
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-017i-2920000000-7f6721f01b80a790d544
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052g-9200000000-71a57b0e200e46fb66ed
GC-MS Spectrum - EI-BGC-MSsplash10-076u-9000000000-96a2e9e00e464db3c086
GC-MS Spectrum - GC-MSGC-MSsplash10-017i-2920000000-7f6721f01b80a790d544
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-016r-1910000000-1cc1026f6f325d994ab4
Mass Spectrum (Electron Ionization)MSsplash10-074l-9100000000-bf788cb34c09c6af56bf
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00di-0900000000-0a7f944302bce161f7e5
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00b9-1900000000-b68efbceecf3433a9995
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-005a-9600000000-f2a54ed1a56ee9b7af77
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-076u-9000000000-96a2e9e00e464db3c086
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-00di-0900000000-771e7907916bf05e6b10
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-00di-0900000000-f1e000384728ee06f802
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-00di-1900000000-42a901bb54546da030da
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-004i-9000000000-83e77de04461ded1c4bc
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-004i-9000000000-f3190b828218d04d3cc7
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSsplash10-014i-0000000910-e82208ed71b4a3735258
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-00di-0900000000-6ec01ce9b8fdc68d94a9
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSsplash10-00di-0900000000-6ec01ce9b8fdc68d94a9
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSsplash10-00di-0900000000-8c6cdf0491f51ba6ef26
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-00di-0900000000-6ec01ce9b8fdc68d94a9
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSsplash10-00di-0900000000-3afa642872e4450f0c49
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-00kf-0900100000-28cc3e7dc24d4208e159
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-0900000000-771e7907916bf05e6b10
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-0900000000-f1e000384728ee06f802
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-1900000000-d5dbc60c65c1a7d34e2f
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-83e77de04461ded1c4bc
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-f3190b828218d04d3cc7
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-00di-0900000000-53ea38eb25eaea66d22a
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-00di-0900000000-8c6cdf0491f51ba6ef26
LC-MS/MS Spectrum - LC-ESI-TOF , negativeLC-MS/MSsplash10-00di-0900000000-3afa642872e4450f0c49
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-0900000000-3eb3455ff5fbfa8a3a2c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-9100000000-57a99cb96b801f46c301
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-357a32fd2f3cf99de6d3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-d62e4b67efcaffdb54c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-49c72e0f32a1979dc59a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9300000000-92fdc8571fc7005806ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-0655ca93ab1db2ae7376
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-151.3602404
predicted
DarkChem Lite v0.1.0
[M-H]-156.0799803
predicted
DarkChem Standard v0.1.0
[M-H]-151.2347404
predicted
DarkChem Lite v0.1.0
[M-H]-151.2246404
predicted
DarkChem Lite v0.1.0
[M-H]-144.88976
predicted
DeepCCS 1.0 (2019)
[M+H]+148.08998
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.90143
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase inhibitor activity
Specific Function
Furin is likely to represent the ubiquitous endoprotease activity within constitutive secretory pathways and capable of cleavage at the RX(K/R)R consensus motif.
Gene Name
FURIN
Uniprot ID
P09958
Uniprot Name
Furin
Molecular Weight
86677.375 Da
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. [Article]
Kind
Protein
Organism
Peptostreptococcus magnus
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Binds serum albumin.
Gene Name
pab
Uniprot ID
Q51911
Uniprot Name
Peptostreptococcal albumin-binding protein
Molecular Weight
43057.45 Da
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. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Lipid binding
Specific Function
Accelerates the intermembrane transfer of various glycolipids. Catalyzes the transfer of various glycosphingolipids between membranes but does not catalyze the transfer of phospholipids. May be inv...
Gene Name
GLTP
Uniprot ID
Q9NZD2
Uniprot Name
Glycolipid transfer protein
Molecular Weight
23849.6 Da
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. [Article]
Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Catalyzes the transfer of endogenously produced octanoic acid from octanoyl-acyl-carrier-protein onto the lipoyl domains of lipoate-dependent enzymes. Lipoyl-ACP can also act as a substrate although octanoyl-ACP is likely to be the physiological substrate.
Specific Function
Lipoyl(octanoyl) transferase activity
Gene Name
lipB
Uniprot ID
P9WK83
Uniprot Name
Octanoyltransferase
Molecular Weight
24210.415 Da
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. [Article]
Kind
Protein
Organism
Actinoplanes teichomyceticus
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
tcp14
Uniprot ID
Q6ZZJ1
Uniprot Name
Putative uncharacterized protein tcp14
Molecular Weight
30067.18 Da
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. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Ligand
General Function
Zinc ion binding
Specific Function
Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE...
Gene Name
PPARG
Uniprot ID
P37231
Uniprot Name
Peroxisome proliferator-activated receptor gamma
Molecular Weight
57619.58 Da
References
  1. Zhang L, Ren XM, Wan B, Guo LH: Structure-dependent binding and activation of perfluorinated compounds on human peroxisome proliferator-activated receptor gamma. Toxicol Appl Pharmacol. 2014 Sep 15;279(3):275-83. doi: 10.1016/j.taap.2014.06.020. Epub 2014 Jul 3. [Article]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
3-oxoacyl-[acyl-carrier-protein] synthase activity
Specific Function
Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Specific for elongation from C-10 to unsaturated C-16 and C-18 fatty...
Gene Name
fabB
Uniprot ID
P0A953
Uniprot Name
3-oxoacyl-[acyl-carrier-protein] synthase 1
Molecular Weight
42612.995 Da
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. [Article]
  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. [Article]
  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. [Article]

Carriers

Kind
Protein
Organism
Humans
Pharmacological action
No
General Function
Toxic substance binding
Specific Function
Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloid...
Gene Name
ALB
Uniprot ID
P02768
Uniprot Name
Serum albumin
Molecular Weight
69365.94 Da
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. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 30, 2022 18:20