Metabolite Voriconazole O-glucuronide derivative (1)

Name
Voriconazole O-glucuronide derivative (1)
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 399.3278
Monoisotopic: 399.107792772
Chemical Formula
C16H18FN3O8
InChI Key
XNZQDIJYTGCNLO-SHIOMWLHSA-N
InChI
InChI=1S/C16H18FN3O8/c17-9-3-7(1-2-8(9)10(21)4-20-6-18-5-19-20)27-16-13(24)11(22)12(23)14(28-16)15(25)26/h1-3,5-6,10-14,16,21-24H,4H2,(H,25,26)/t10?,11-,12-,13+,14-,16?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-{3-fluoro-4-[1-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
OC(CN1C=NC=N1)C1=C(F)C=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
Reactions
External Links
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.56 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)2.21ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area167.39 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.92 m3·mol-1ChemAxon
Polarizability35.28 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon