Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.
Compound
| ID: | v108 | |
|---|---|---|
| Name: | Clofazimine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24- |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -9.05 |
Bergström, C. A. S.; Avdeef, A. Perspectives in solubility measurement and interpretation. ADMET DMPK 2019, 7, 88–105. https://doi.org/https://doi.org/10.5599/admet.686 |
| -7.421 |
M2: Model with RDKit descriptors from training set 2 (Validation set) |
| -8.22 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set) |