Metabolite Zileuton O-glucuronide

Name
Zileuton O-glucuronide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 412.414
Monoisotopic: 412.094036316
Chemical Formula
C17H20N2O8S
InChI Key
CYYKQHWQVGZJRJ-UPZRFPAJSA-N
InChI
InChI=1S/C17H20N2O8S/c1-7(10-6-8-4-2-3-5-9(8)28-10)19(17(18)25)27-16-13(22)11(20)12(21)14(26-16)15(23)24/h2-7,11-14,16,20-22H,1H3,(H2,18,25)(H,23,24)/t7?,11-,12-,13+,14-,16-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-({[1-(1-benzothiophen-2-yl)ethyl](C-hydroxycarbonimidoyl)amino}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(N(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=N)C1=CC2=CC=CC=C2S1
Reactions
External Links
Human Metabolome Database
HMDB0060914
ChemSpider
35031816
Predicted Properties
PropertyValueSource
Water Solubility0.137 mg/mLALOGPS
logP0.07ALOGPS
logP0.77ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)3.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area163.77 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.91 m3·mol-1ChemAxon
Polarizability39.39 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon