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: | t194 | |
|---|---|---|
| Name: | hexethal | |
| Description: | ||
| Labels: | ||
| CAS: | 77-30-5 | |
| InChi Code: | InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.05 |
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 |
| -3.07 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.194 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.818 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |