Metabolite M10 (Ketoconazole)
- Name
- M10 (Ketoconazole)
- Description
- Not Available
- Structure
Structure for M10 (Ketoconazole)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 505.4
Monoisotopic: 504.1331107 - Chemical Formula
- C24H26Cl2N4O4
- InChI Key
- RQWXCOYMCRJTAY-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H26Cl2N4O4/c1-17(31)28-8-9-29-19-3-5-20(6-4-19)32-13-21-14-33-24(34-21,15-30-11-10-27-16-30)22-7-2-18(25)12-23(22)26/h2-7,10-12,16,21,29H,8-9,13-15H2,1H3,(H,28,31)
- IUPAC Name
- N-{2-[(4-{[2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)amino]ethyl}acetamide
- SMILES
- CC(=O)NCCNC1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.87965 predictedDeepCCS 1.0 (2019) [M+H]+ 209.23766 predictedDeepCCS 1.0 (2019) [M+Na]+ 215.70204 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP 3.5 Chemaxon pKa (Strongest Acidic) 15.68 Chemaxon pKa (Strongest Basic) 6.49 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.64 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 130.9 m3·mol-1 Chemaxon Polarizability 51.99 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon