Metabolite Voriconazole N-Oxide
- Name
- Voriconazole N-Oxide
- Description
- Not Available
- Structure
Structure for Voriconazole N-Oxide
- Synonyms
- Voriconazole N-Oxide
- External IDs
- UK-121,265 / UK-121265
- UNII
- 684933R4SK
- CAS number
- 618109-05-0
- Weight
- Average: 365.3099
Monoisotopic: 365.109959332 - Chemical Formula
- C16H14F3N5O2
- InChI Key
- KPLFPLUCFPRUHU-MGPLVRAMSA-N
- InChI
- InChI=1S/C16H14F3N5O2/c1-10(15-14(19)5-24(26)9-21-15)16(25,6-23-8-20-7-22-23)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
- IUPAC Name
- 4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-5-fluoropyrimidin-1-ium-1-olate
- SMILES
- C[C@@H](C1=C(F)C=[N+]([O-])C=N1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1
- Reactions
- External Links
- Human Metabolome Database
- HMDB0060893
- ChemSpider
- 8219919
- ChEBI
- 175687
- ZINC
- ZINC000022067493
- Predicted Properties
Property Value Source Water Solubility 0.075 mg/mL ALOGPS logP 1.81 ALOGPS logP 0.51 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 12.74 Chemaxon pKa (Strongest Basic) 2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 90.77 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 97.97 m3·mol-1 Chemaxon Polarizability 31.75 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon