beta-Hydroxyisovaleric acid

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
Weight
Average: 118.1311
Monoisotopic: 118.062994186
Chemical Formula
C5H10O3
Synonyms
  • beta-Hydroxy-methylbutyrate

Pharmacology

Indication

Not Available

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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
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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
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
Human Metabolome Database
HMDB0000754
ChemSpider
62571
ChEBI
37084
ZINC
ZINC000000395642
Wikipedia
Beta-Hydroxy_beta-methylbutyric_acid

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility384.0 mg/mLALOGPS
logP-0.12ALOGPS
logP-0.11Chemaxon
logS0.51ALOGPS
pKa (Strongest Acidic)4.55Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity28.1 m3·mol-1Chemaxon
Polarizability11.75 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-000t-0900000000-56f9e1ee9e19bacfc939
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9100000000-0809a885d114ba6b21d7
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000t-0900000000-56f9e1ee9e19bacfc939
Mass Spectrum (Electron Ionization)MSsplash10-052f-9000000000-c15a37ad10e6379350aa
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0a4i-9300000000-e715db06e575104deccd
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0a4i-9000000000-885e3d959712c9998250
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0avi-9800000000-f0296f537bd22b26f173
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zgl-9300000000-5fb57ba345f6bd9431ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-2b6b0e50f7e53dd2a2a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-0205412c729e29e972e0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-5fd64c4c488a0d92ac34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5e4280a7ad993cc6666b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-b555ac20c1effeeb4f03
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]-121.3334822
predicted
DarkChem Lite v0.1.0
[M-H]-120.6950822
predicted
DarkChem Lite v0.1.0
[M-H]-121.3149822
predicted
DarkChem Lite v0.1.0
[M-H]-125.41643
predicted
DeepCCS 1.0 (2019)
[M+H]+122.5976822
predicted
DarkChem Lite v0.1.0
[M+H]+120.7616822
predicted
DarkChem Lite v0.1.0
[M+H]+121.0878822
predicted
DarkChem Lite v0.1.0
[M+H]+128.2733
predicted
DeepCCS 1.0 (2019)
[M+Na]+121.0357822
predicted
DarkChem Lite v0.1.0
[M+Na]+121.0468822
predicted
DarkChem Lite v0.1.0
[M+Na]+121.0372822
predicted
DarkChem Lite v0.1.0
[M+Na]+136.72792
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 15:17 / Updated at June 12, 2020 16:53