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: | sc87 | |
|---|---|---|
| Name: | Spironolactone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.21 |
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 |
| -4.153 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -4.153 |
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 |
|---|---|
| -4.21 |
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 |
| -5.484 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -5.484 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.814 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -4.814 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.817 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.817 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |