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: | t177 | |
|---|---|---|
| Name: | reposal | |
| Description: | ||
| Labels: | ||
| CAS: | 3625-25-0 | |
| InChi Code: | InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)/t8-,9+/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.7 |
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 |
| -4.423 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.126 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.661 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |