Metabolite Hydroxyzileuton

Name
Hydroxyzileuton
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 252.29
Monoisotopic: 252.05686295
Chemical Formula
C11H12N2O3S
InChI Key
ZQQVPNNYZLDMMO-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2O3S/c1-6(13(16)11(12)15)9-4-7-2-3-8(14)5-10(7)17-9/h2-6,14,16H,1H3,(H2,12,15)
IUPAC Name
2-{1-[hydroxy(C-hydroxycarbonimidoyl)amino]ethyl}-1-benzothiophen-6-ol
SMILES
CC(N(O)C(O)=N)C1=CC2=C(S1)C=C(O)C=C2
Reactions
External Links
Human Metabolome Database
HMDB0013968
ChemSpider
35032780
Predicted Properties
PropertyValueSource
Water Solubility0.0257 mg/mLALOGPS
logP1.09ALOGPS
logP1.55ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)6.04ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area87.78 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity74.88 m3·mol-1ChemAxon
Polarizability25.19 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon