Metabolite Fexinidazole sulfone metabolite (M2)
- Name
- Fexinidazole sulfone metabolite (M2)
- Description
- Not Available
- Structure
Structure for Fexinidazole sulfone metabolite (M2)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 311.31
Monoisotopic: 311.057591705 - Chemical Formula
- C12H13N3O5S
- InChI Key
- YMIAMMYJWRZXIX-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H13N3O5S/c1-14-11(13-7-12(14)15(16)17)8-20-9-3-5-10(6-4-9)21(2,18)19/h3-7H,8H2,1-2H3
- IUPAC Name
- 2-[(4-methanesulfonylphenoxy)methyl]-1-methyl-5-nitro-1H-imidazole
- SMILES
- CN1C(COC2=CC=C(C=C2)S(C)(=O)=O)=NC=C1[N+]([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 166.66307 predictedDeepCCS 1.0 (2019) [M+H]+ 169.02107 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.3738 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 15470775
- ChEMBL
- CHEMBL1631696
- ZINC
- ZINC000066258870
- Predicted Properties
Property Value Source Water Solubility 0.404 mg/mL ALOGPS logP 0.84 ALOGPS logP 0.59 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 16.22 Chemaxon pKa (Strongest Basic) 1.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 104.33 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 73.89 m3·mol-1 Chemaxon Polarizability 29.99 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon