Metabolite 4-Hydroxyvalproic acid

Name
4-Hydroxyvalproic acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 160.2108
Monoisotopic: 160.109944378
Chemical Formula
C8H16O3
InChI Key
OASKNPCLIHUTTL-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)
IUPAC Name
4-hydroxy-2-propylpentanoic acid
SMILES
CCCC(CC(C)O)C(O)=O
Reactions
External Links
Human Metabolome Database
HMDB0013900
KEGG Compound
C16649
ChemSpider
118528
ChEBI
80635
ChEMBL
CHEMBL3706504
Predicted Properties
PropertyValueSource
Water Solubility35.4 mg/mLALOGPS
logP1.17ALOGPS
logP1.33ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42 m3·mol-1ChemAxon
Polarizability17.75 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon