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: | sc120 | |
|---|---|---|
| Name: | Mifepristone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.22 |
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 |
| -6.341 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -6.341 |
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 |
|---|---|
| -5.22 |
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 |
| -5.624 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -5.624 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.753 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -4.753 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.572 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -5.572 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |