Metabolite Fexinidazole sulfoxide metabolite (M1)
- Name
- Fexinidazole sulfoxide metabolite (M1)
- Description
- Not Available
- Structure
Structure for Fexinidazole sulfoxide metabolite (M1)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 295.31
Monoisotopic: 295.062677085 - Chemical Formula
- C12H13N3O4S
- InChI Key
- HBDLZYHJBXDDJM-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H13N3O4S/c1-14-11(13-7-12(14)15(16)17)8-19-9-3-5-10(6-4-9)20(2)18/h3-7H,8H2,1-2H3
- IUPAC Name
- 2-[(4-methanesulfinylphenoxy)methyl]-1-methyl-5-nitro-1H-imidazole
- SMILES
- CN1C(COC2=CC=C(C=C2)S(C)=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]- 178.723677 predictedDarkChem Lite v0.1.0 [M-H]- 158.95715 predictedDeepCCS 1.0 (2019) [M+H]+ 179.138977 predictedDarkChem Lite v0.1.0 [M+H]+ 162.11516 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.007777 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.82494 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 15459171
- ChEMBL
- CHEMBL1631695
- Predicted Properties
Property Value Source Water Solubility 0.909 mg/mL ALOGPS logP 0.71 ALOGPS logP 0.48 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 15.89 Chemaxon pKa (Strongest Basic) 1.53 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 87.26 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 74.25 m3·mol-1 Chemaxon Polarizability 29.22 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