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: | sc104 | |
|---|---|---|
| Name: | Bisoprolol | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.09 |
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 |
| -2.212 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -2.212 |
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 |
|---|---|
| -2.09 |
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 |
| -3.364 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -3.364 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -2.642 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -2.642 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -2.739 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -2.739 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |