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: | sc36 | |
|---|---|---|
| Name: | Diltiazem | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.02 |
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. https://doi.org/http://doi.org/10.5599/admet.766 |
| -4.041 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -4.041 |
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 |
|---|---|
| -3.02 |
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. https://doi.org/http://doi.org/10.5599/admet.766 |
| -4.201 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.201 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.343 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.343 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.862 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.862 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |