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: | sc25 | |
|---|---|---|
| Name: | Cisapride | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.78 |
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 |
| -3.919 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.919 |
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 |
|---|---|
| -6.78 |
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 |
| -4.641 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.641 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.07 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -4.07 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.21 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.21 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |