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: | sc88 | |
|---|---|---|
| Name: | Strychnine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.38 |
Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. http://dx.doi.org/http://doi.org/10.5599/admet.766 |
| -3.217 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.217 |
M1: Model with Dragon descriptors from training set 1 (Test sets together) |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.38 |
Avdeef, A. Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database. ADMET DMPK 2020, 8, 29–77. http://dx.doi.org/http://doi.org/10.5599/admet.766 |
| -2.68 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -2.68 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -2.762 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -2.762 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -2.886 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -2.886 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |