NAV

2-Methylbutanoic Acid

Identification

Generic Name
2-Methylbutanoic Acid
DrugBank Accession Number
DB03741
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
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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
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 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
2-methylbutyric acid (CHEBI:45525)
Affected organisms
Not Available

Chemical Identifiers

UNII
PX7ZNN5GXK
CAS number
Not Available
InChI Key
WLAMNBDJUVNPJU-SCSAIBSYSA-N
InChI
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1
IUPAC Name
(2R)-2-methylbutanoic acid
SMILES
CC[C@@H](C)C(O)=O

References

General References
Not Available
PubChem Compound
6950479
PubChem Substance
46504922
ChemSpider
5323416
BindingDB
50412188
RxNav
2281310
ChEBI
45525
ChEMBL
CHEMBL1162483
ZINC
ZINC000000391202
PDBe Ligand
SMB

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 Solubility57.2 mg/mLALOGPS
logP1.47ALOGPS
logP1.46Chemaxon
logS-0.25ALOGPS
pKa (Strongest Acidic)4.97Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity26.45 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+0.9946
Blood Brain Barrier+0.9724
Caco-2 permeable+0.7369
P-glycoprotein substrateNon-substrate0.8093
P-glycoprotein inhibitor INon-inhibitor0.9719
P-glycoprotein inhibitor IINon-inhibitor0.9582
Renal organic cation transporterNon-inhibitor0.9603
CYP450 2C9 substrateNon-substrate0.8331
CYP450 2D6 substrateNon-substrate0.9325
CYP450 3A4 substrateNon-substrate0.7858
CYP450 1A2 substrateNon-inhibitor0.8933
CYP450 2C9 inhibitorNon-inhibitor0.9082
CYP450 2D6 inhibitorNon-inhibitor0.9398
CYP450 2C19 inhibitorNon-inhibitor0.9721
CYP450 3A4 inhibitorNon-inhibitor0.9763
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9809
Ames testNon AMES toxic0.9818
CarcinogenicityCarcinogens 0.6872
BiodegradationReady biodegradable0.9049
Rat acute toxicity1.7348 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9819
hERG inhibition (predictor II)Non-inhibitor0.9771
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-MSsplash10-056r-9000000000-2909ffab0f5a63851edf
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-9000000000-bd76083ee306af1d0f48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-40a649ada808d52e2060
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-4900000000-7a893ad2892feb8826d7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aou-9000000000-d9ca26c5ea3041d28b06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-04c81c260995f1d6f5ac
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-2d9c4de64f4f4510d435
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-117.4222241
predicted
DarkChem Lite v0.1.0
[M-H]-117.5020241
predicted
DarkChem Lite v0.1.0
[M-H]-119.05005
predicted
DeepCCS 1.0 (2019)
[M+H]+121.91146
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.43382
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 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