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: | t238 | |
|---|---|---|
| Name: | fluopromazine | |
| Description: | ||
| Labels: | ||
| CAS: | 146-54-3 | |
| InChi Code: | InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.3 |
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. http://dx.doi.org/https://doi.org/10.1021/ci049909h |
| -4.933 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.883 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.071 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |