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: | t117 | |
|---|---|---|
| Name: | linezolid | |
| Description: | ||
| Labels: | ||
| CAS: | 165800-03-3 | |
| InChi Code: | InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.07 |
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 |
| -2.495 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.567 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.562 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |