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: | sc102 | |
|---|---|---|
| Name: | Amiodarone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -10.4 |
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 |
| -8.576 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -8.576 |
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 |
|---|---|
| -10.4 |
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 |
| -6.959 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -6.959 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -8.025 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -8.025 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -7.853 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -7.853 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |