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: | sc110 | |
|---|---|---|
| Name: | Danazol | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.1 |
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 |
| -5.327 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -5.327 |
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 |
|---|---|
| -6.1 |
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 |
| -4.712 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -4.712 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.97 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -4.97 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.003 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -5.003 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |