Identification

Generic Name
2,3-Dihydroxy-Valerianic Acid
DrugBank Accession Number
DB03675
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 148.1571
Monoisotopic: 148.073558872
Chemical Formula
C6H12O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Hydroxy fatty acids
Alternative Parents
Short-chain hydroxy acids and derivatives / Methyl-branched fatty acids / Monosaccharides / Alpha hydroxy acids and derivatives / Tertiary alcohols / Secondary alcohols / 1,2-diols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides
show 2 more
Substituents
1,2-diol / Alcohol / Aliphatic acyclic compound / Alpha-hydroxy acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Hydroxy acid
show 10 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dihydroxy monocarboxylic acid (CHEBI:27512)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
PDGXJDXVGMHUIR-UJURSFKZSA-N
InChI
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1
IUPAC Name
(2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
SMILES
CC[C@@](C)(O)[C@@H](O)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0012140
KEGG Compound
C06007
PubChem Compound
448154
PubChem Substance
46507796
ChemSpider
395044
ChEBI
27512
PDBe Ligand
DMV
PDB Entries
1qmg

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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility486.0 mg/mLALOGPS
logP-0.44ALOGPS
logP-0.3ChemAxon
logS0.52ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.96 m3·mol-1ChemAxon
Polarizability14.43 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7871
Blood Brain Barrier+0.7884
Caco-2 permeable-0.7537
P-glycoprotein substrateSubstrate0.5251
P-glycoprotein inhibitor INon-inhibitor0.9454
P-glycoprotein inhibitor IINon-inhibitor0.9718
Renal organic cation transporterNon-inhibitor0.9744
CYP450 2C9 substrateNon-substrate0.8635
CYP450 2D6 substrateNon-substrate0.8826
CYP450 3A4 substrateNon-substrate0.6006
CYP450 1A2 substrateNon-inhibitor0.8741
CYP450 2C9 inhibitorNon-inhibitor0.8627
CYP450 2D6 inhibitorNon-inhibitor0.9268
CYP450 2C19 inhibitorNon-inhibitor0.887
CYP450 3A4 inhibitorNon-inhibitor0.8428
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.967
Ames testNon AMES toxic0.9119
CarcinogenicityNon-carcinogens0.711
BiodegradationReady biodegradable0.5106
Rat acute toxicity1.6078 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9972
hERG inhibition (predictor II)Non-inhibitor0.9384
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05aj-7900000000-ed4255c918254a1dc462
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kar-9600000000-420faa83ea76001db2e9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-9000000000-393b15b5811231e32693
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udj-2900000000-d582074beb8b89338fa5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9400000000-5ee3e425ebda8358d337
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05g0-9000000000-db72ead6bd87a129b325

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