NAV

Isovaleric Acid

Identification

Generic Name
Isovaleric Acid
DrugBank Accession Number
DB03750
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 102.1317
Monoisotopic: 102.068079564
Chemical Formula
C5H10O2
Synonyms
Not Available
External IDs
  • FEMA NO. 3102
  • NSC-62783
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAspartate aminotransferaseNot AvailableEscherichia coli (strain K12)
UPseudomonalisinNot AvailablePseudomonas sp. (strain 101)
U2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolaseNot AvailablePseudomonas fluorescens
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
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.
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
branched-chain saturated fatty acid, short-chain fatty acid, methylbutyric acid (CHEBI:28484) / Branched fatty acids (C08262) / Branched fatty acids (LMFA01020181)
Affected organisms
Not Available

Chemical Identifiers

UNII
1BR7X184L5
CAS number
503-74-2
InChI Key
GWYFCOCPABKNJV-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

References

General References
Not Available
Human Metabolome Database
HMDB0000718
KEGG Compound
C08262
PubChem Compound
10430
PubChem Substance
46506297
ChemSpider
10001
ChEBI
28484
ChEMBL
CHEMBL568737
ZINC
ZINC000000388188
PDBe Ligand
IVA
Wikipedia
3-Methylbutanoic_acid
PDB Entries
1apt / 1apu / 1apv / 1apw / 1ga4 / 1ize / 1ls5 / 1lyb / 1m43 / 1nlu …
show 34 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)-29.3 °CPhysProp
boiling point (°C)176.5 °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 Solubility64.9 mg/mLALOGPS
logP1.26ALOGPS
logP1.21Chemaxon
logS-0.2ALOGPS
pKa (Strongest Acidic)5.01Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity26.42 m3·mol-1Chemaxon
Polarizability10.99 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9844
Blood Brain Barrier+0.971
Caco-2 permeable+0.6361
P-glycoprotein substrateNon-substrate0.7869
P-glycoprotein inhibitor INon-inhibitor0.9626
P-glycoprotein inhibitor IINon-inhibitor0.9828
Renal organic cation transporterNon-inhibitor0.9629
CYP450 2C9 substrateNon-substrate0.7987
CYP450 2D6 substrateNon-substrate0.9134
CYP450 3A4 substrateNon-substrate0.7139
CYP450 1A2 substrateNon-inhibitor0.9161
CYP450 2C9 inhibitorNon-inhibitor0.9679
CYP450 2D6 inhibitorNon-inhibitor0.956
CYP450 2C19 inhibitorNon-inhibitor0.9757
CYP450 3A4 inhibitorNon-inhibitor0.983
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.991
Ames testNon AMES toxic0.9833
CarcinogenicityCarcinogens 0.6507
BiodegradationReady biodegradable0.8676
Rat acute toxicity1.7106 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9823
hERG inhibition (predictor II)Non-inhibitor0.9741
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-MSsplash10-052f-9000000000-2825512cee017b3ab87c
GC-MS Spectrum - EI-BGC-MSsplash10-03dl-9000000000-9e19eb5f5137b78591df
GC-MS Spectrum - EI-BGC-MSsplash10-03dl-9000000000-43967f1315b6b575f330
Mass Spectrum (Electron Ionization)MSsplash10-03dl-9000000000-e7c77b2bc7f3ac5191e9
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0gvo-9300000000-16b5d15d26810b72bb36
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-692791435c37fa74a692
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-b4c1b59653cd4d803637
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-03dl-9000000000-b0f7e399edb7f95572ed
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-03dl-9000000000-c8be68873f336c8de6d6
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-0udi-0900000000-d0f20bc9813dcba79e8b
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0udi-0900000000-63b09019c280c88ee64d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-0udi-1900000000-ef9ee29c1febd59e6a00
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0900000000-d0f20bc9813dcba79e8b
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-0900000000-63b09019c280c88ee64d
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0udi-1900000000-ef9ee29c1febd59e6a00
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-9100000000-491468f646fbc3c38278
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-f7f76e4807007c1e9080
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-bde621a0e80ad7cb9b53
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-75173ab129f096b288be
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c81f356cb3abd3aa9f36
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-a25da7d090ee7d150717
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
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]-117.2688241
predicted
DarkChem Lite v0.1.0
[M-H]-117.3133241
predicted
DarkChem Lite v0.1.0
[M-H]-116.0522241
predicted
DarkChem Lite v0.1.0
[M-H]-117.2202241
predicted
DarkChem Lite v0.1.0
[M-H]-131.87589
predicted
DeepCCS 1.0 (2019)
[M+H]+134.63876
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.14674
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aspartate aminotransferase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Not Available
Gene Name
aspC
Uniprot ID
P00509
Uniprot Name
Aspartate aminotransferase
Molecular Weight
43572.965 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]
Details2. Pseudomonalisin
Kind
Protein
Organism
Pseudomonas sp. (strain 101)
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Not Available
Gene Name
pcp
Uniprot ID
P42790
Uniprot Name
Pseudomonalisin
Molecular Weight
61072.27 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]
Details3. 2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase
Kind
Protein
Organism
Pseudomonas fluorescens
Pharmacological action
Unknown
General Function
Hydrolase activity
Specific Function
Not Available
Gene Name
cumD
Uniprot ID
P96965
Uniprot Name
2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase
Molecular Weight
31489.385 Da

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