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: | sc89 | |
|---|---|---|
| Name: | Sulfasalazine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)/b21-20+ |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.41 |
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 |
| -5.257 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -5.257 |
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 |
|---|---|
| -6.41 |
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 |
| -5.851 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -5.851 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.675 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -5.675 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.594 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -5.594 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |