Metabolite 3-Hydroxyibuprofen

Name
3-Hydroxyibuprofen
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
C41B66XGBS
CAS number
Not Available
Weight
Average: 222.2802
Monoisotopic: 222.125594442
Chemical Formula
C13H18O3
InChI Key
HFAIHLSDLUYLQA-UHFFFAOYSA-N
InChI
InChI=1S/C13H18O3/c1-9(8-14)7-11-3-5-12(6-4-11)10(2)13(15)16/h3-6,9-10,14H,7-8H2,1-2H3,(H,15,16)
IUPAC Name
2-[4-(3-hydroxy-2-methylpropyl)phenyl]propanoic acid
SMILES
CC(CO)CC1=CC=C(C=C1)C(C)C(O)=O
Reactions
External Links
Human Metabolome Database
HMDB0060921
ChemSpider
32699261
ChEMBL
CHEMBL3544649
Predicted Properties
PropertyValueSource
Water Solubility0.321 mg/mLALOGPS
logP2.54ALOGPS
logP2.48ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.57ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.58 m3·mol-1ChemAxon
Polarizability24.81 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon