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: | t207 | |
|---|---|---|
| Name: | almokalant | |
| Description: | ||
| Labels: | ||
| CAS: | 123955-10-2 | |
| InChi Code: | InChI=1/C18H28N2O3S/c1-3-11-24(22)12-5-10-20(4-2)14-17(21)15-23-18-8-6-16(13-19)7-9-18/h6-9,17,21H,3-5,10-12,14-15H2,1-2H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.17 |
Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. https://doi.org/https://doi.org/10.1021/ci049909h |
| -3.423 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.382 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.784 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |