NAV

2,3-Dihydroxy-Valerianic Acid

Identification

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

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 148.1571
Monoisotopic: 148.073558872
Chemical Formula
C6H12O4
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
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-MSsplash10-00di-9000000000-d382043e81321879e92e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01p9-7900000000-4eaeeef9bd65ad716899
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-8cf0cc6eca13c85957b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-64c0a907ff9cce80a45b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-4be41f97fe830dab1170
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-b1c4e45e97709cee4e32
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k96-9000000000-ecc3c28621b70fc4cbd5
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]-130.7757844
predicted
DarkChem Lite v0.1.0
[M-H]-130.6139844
predicted
DarkChem Lite v0.1.0
[M-H]-126.47762
predicted
DeepCCS 1.0 (2019)
[M+H]+130.3656844
predicted
DarkChem Lite v0.1.0
[M+H]+130.5253844
predicted
DarkChem Lite v0.1.0
[M+H]+129.09839
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.7211844
predicted
DarkChem Lite v0.1.0
[M+Na]+130.2312844
predicted
DarkChem Lite v0.1.0
[M+Na]+137.54645
predicted
DeepCCS 1.0 (2019)

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