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: | sc32 | |
|---|---|---|
| Name: | Diazoxide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.43 |
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 |
| -3.221 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.221 |
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 |
|---|---|
| -3.43 |
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 |
| -2.76 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -2.76 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -2.929 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -2.929 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -2.97 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -2.97 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |