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: | t217 | |
|---|---|---|
| Name: | RTI16 | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H19N5O2/c1-3-21-14-11(5-4-8-17-14)16(23)18-12-6-7-13(19-15(12)21)20(2)9-10-22/h4-8,22H,3,9-10H2,1-2H3,(H,18,23) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.36 |
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 |
| -3.098 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.373 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.267 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |