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: | t278 | |
|---|---|---|
| Name: | RTI25 | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H12F3NO/c17-16(18,19)10-20-14-8-4-2-6-12(14)9-11-5-1-3-7-13(11)15(20)21/h1-8H,9-10H2 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.8 |
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 |
| -3.923 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.505 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.289 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |