Identification
- Generic Name
- Isovaleric Acid
- DrugBank Accession Number
- DB03750
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Isovaleric Acid (DB03750)
- Weight
- Average: 102.1317
Monoisotopic: 102.068079564 - Chemical Formula
- C5H10O2
- Synonyms
- Not Available
- External IDs
- FEMA NO. 3102
- NSC-62783
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAspartate aminotransferase Not Available Escherichia coli (strain K12) UPseudomonalisin Not Available Pseudomonas sp. (strain 101) U2-hydroxy-6-oxo-7-methylocta-2,4-dienoate hydrolase Not Available Pseudomonas 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- 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
- External Links
- 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 Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) -29.3 °C PhysProp boiling point (°C) 176.5 °C PhysProp water solubility 4.07E+004 mg/L (at 20 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 1.16 HANSCH,C ET AL. (1995) pKa 4.77 (at 20 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 64.9 mg/mL ALOGPS logP 1.26 ALOGPS logP 1.21 Chemaxon logS -0.2 ALOGPS pKa (Strongest Acidic) 5.01 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 26.42 m3·mol-1 Chemaxon Polarizability 10.99 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9844 Blood Brain Barrier + 0.971 Caco-2 permeable + 0.6361 P-glycoprotein substrate Non-substrate 0.7869 P-glycoprotein inhibitor I Non-inhibitor 0.9626 P-glycoprotein inhibitor II Non-inhibitor 0.9828 Renal organic cation transporter Non-inhibitor 0.9629 CYP450 2C9 substrate Non-substrate 0.7987 CYP450 2D6 substrate Non-substrate 0.9134 CYP450 3A4 substrate Non-substrate 0.7139 CYP450 1A2 substrate Non-inhibitor 0.9161 CYP450 2C9 inhibitor Non-inhibitor 0.9679 CYP450 2D6 inhibitor Non-inhibitor 0.956 CYP450 2C19 inhibitor Non-inhibitor 0.9757 CYP450 3A4 inhibitor Non-inhibitor 0.983 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.991 Ames test Non AMES toxic 0.9833 Carcinogenicity Carcinogens 0.6507 Biodegradation Ready biodegradable 0.8676 Rat acute toxicity 1.7106 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9823 hERG inhibition (predictor II) Non-inhibitor 0.9741
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 117.2688241 predictedDarkChem Lite v0.1.0 [M-H]- 117.3133241 predictedDarkChem Lite v0.1.0 [M-H]- 116.0522241 predictedDarkChem Lite v0.1.0 [M-H]- 117.2202241 predictedDarkChem Lite v0.1.0 [M-H]- 131.87589 predictedDeepCCS 1.0 (2019) [M+H]+ 134.63876 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.14674 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- 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
- 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