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: | sc4 | |
|---|---|---|
| Name: | Ambroxol | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11- |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.87 |
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 |
| -2.901 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -2.901 |
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 |
|---|---|
| -3.87 |
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 |
| -4.034 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.034 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.728 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.728 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.554 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.554 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |