This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- beta-Hydroxyisovaleric acid
- DrugBank Accession Number
- DB15344
- Background
beta-Hydroxyisovaleric acid is under investigation in clinical trial NCT03018496 (Investigating the Effects of Beta-Hydroxy-Beta-Methylbutyrate on Glucose Handling in Older and Younger Men.).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for beta-Hydroxyisovaleric acid (DB15344)
- Weight
- Average: 118.1311
Monoisotopic: 118.062994186 - Chemical Formula
- C5H10O3
- Synonyms
- beta-Hydroxy-methylbutyrate
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
- Not Available
- 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3F752311CD
- CAS number
- 625-08-1
- InChI Key
- AXFYFNCPONWUHW-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
- IUPAC Name
- 3-hydroxy-3-methylbutanoic acid
- SMILES
- CC(C)(O)CC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000754
- ChemSpider
- 62571
- ChEBI
- 37084
- ZINC
- ZINC000000395642
- Wikipedia
- Beta-Hydroxy_beta-methylbutyric_acid
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
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 384.0 mg/mL ALOGPS logP -0.12 ALOGPS logP -0.11 Chemaxon logS 0.51 ALOGPS pKa (Strongest Acidic) 4.55 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 28.1 m3·mol-1 Chemaxon Polarizability 11.75 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 121.3334822 predictedDarkChem Lite v0.1.0 [M-H]- 120.6950822 predictedDarkChem Lite v0.1.0 [M-H]- 121.3149822 predictedDarkChem Lite v0.1.0 [M-H]- 125.41643 predictedDeepCCS 1.0 (2019) [M+H]+ 122.5976822 predictedDarkChem Lite v0.1.0 [M+H]+ 120.7616822 predictedDarkChem Lite v0.1.0 [M+H]+ 121.0878822 predictedDarkChem Lite v0.1.0 [M+H]+ 128.2733 predictedDeepCCS 1.0 (2019) [M+Na]+ 121.0357822 predictedDarkChem Lite v0.1.0 [M+Na]+ 121.0468822 predictedDarkChem Lite v0.1.0 [M+Na]+ 121.0372822 predictedDarkChem Lite v0.1.0 [M+Na]+ 136.72792 predictedDeepCCS 1.0 (2019)
Drug created at May 20, 2019 15:17 / Updated at June 12, 2020 16:53