NAV

Isocaproic acid

Identification

Generic Name
Isocaproic acid
DrugBank Accession Number
DB03993
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 116.1583
Monoisotopic: 116.083729628
Chemical Formula
C6H12O2
Synonyms
  • 4-Methylvaleric acid
  • Isobutylacetic acid
External IDs
  • FEMA NO. 3463
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBranched-chain-amino-acid aminotransferaseNot 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
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Methyl-branched fatty acids
Alternative Parents
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 / Methyl-branched fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
medium-chain fatty acid, branched-chain saturated fatty acid, methyl-branched fatty acid (CHEBI:74903) / Branched fatty acids (LMFA01020076)
Affected organisms
Not Available

Chemical Identifiers

UNII
4G4U8JA28T
CAS number
646-07-1
InChI Key
FGKJLKRYENPLQH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
IUPAC Name
4-methylpentanoic acid
SMILES
CC(C)CCC(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0000689
PubChem Compound
12587
PubChem Substance
46505310
ChemSpider
12067
ChEBI
74903
ChEMBL
CHEMBL1230308
ZINC
ZINC000000391113
PDBe Ligand
4MV
Wikipedia
4-Methylpentanoic_acid
PDB Entries
1i1m / 1umc / 2cog / 2eco / 2eiy

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility12.9 mg/mLALOGPS
logP1.72ALOGPS
logP1.65Chemaxon
logS-0.96ALOGPS
pKa (Strongest Acidic)5.09Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity31.02 m3·mol-1Chemaxon
Polarizability13.06 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9869
Blood Brain Barrier+0.9723
Caco-2 permeable+0.7385
P-glycoprotein substrateNon-substrate0.7084
P-glycoprotein inhibitor INon-inhibitor0.9667
P-glycoprotein inhibitor IINon-inhibitor0.9804
Renal organic cation transporterNon-inhibitor0.9418
CYP450 2C9 substrateNon-substrate0.7952
CYP450 2D6 substrateNon-substrate0.8902
CYP450 3A4 substrateNon-substrate0.6606
CYP450 1A2 substrateNon-inhibitor0.6446
CYP450 2C9 inhibitorNon-inhibitor0.9498
CYP450 2D6 inhibitorNon-inhibitor0.9577
CYP450 2C19 inhibitorNon-inhibitor0.9718
CYP450 3A4 inhibitorNon-inhibitor0.9819
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9896
Ames testNon AMES toxic0.9776
CarcinogenicityNon-carcinogens0.6022
BiodegradationReady biodegradable0.9276
Rat acute toxicity1.7842 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9745
hERG inhibition (predictor II)Non-inhibitor0.9691
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9000000000-409421423ee1195a9861
GC-MS Spectrum - EI-BGC-MSsplash10-0abc-9000000000-9da80434be2ce0d86913
Mass Spectrum (Electron Ionization)MSsplash10-0abc-9000000000-a381f69e01ac46730bd4
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-014j-6900000000-cb7997a5c6ca2f6418c7
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00gi-9100000000-da8f07a6e124535385f0
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-001d-7900000000-d997ac31e14c8967a633
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-0abc-9000000000-9da80434be2ce0d86913
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-014i-0900000000-f28fa3474851e17f83b4
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-014i-0900000000-6e23bff66db2ce8e669a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-03di-4900000000-853711a3867735db4fa2
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-f28fa3474851e17f83b4
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-014i-0900000000-4cb9b0933d7d0630adb3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-4900000000-853711a3867735db4fa2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-9000000000-9b8fa19d6e03e092a3b2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-fe25b2c627a7948c4eed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-4b476832d75eeed3a9e9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-8900000000-a0b4bd90776d4072db39
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-e70377b46b36185bb36a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-07c14a6d9a05507f8b87
1H 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]-123.5257439
predicted
DarkChem Lite v0.1.0
[M-H]-126.5204377
predicted
DarkChem Standard v0.1.0
[M-H]-123.5600439
predicted
DarkChem Lite v0.1.0
[M-H]-123.5332439
predicted
DarkChem Lite v0.1.0
[M-H]-130.57994
predicted
DeepCCS 1.0 (2019)
[M+H]+133.34137
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.79485
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Branched-chain-amino-acid aminotransferase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
L-valine transaminase activity
Specific Function
Acts on leucine, isoleucine and valine.
Gene Name
ilvE
Uniprot ID
P0AB80
Uniprot Name
Branched-chain-amino-acid aminotransferase
Molecular Weight
34093.4 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52