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: | sc85 | |
|---|---|---|
| Name: | Ritonavir | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.17 |
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. https://doi.org/http://doi.org/10.5599/admet.766 |
| -6.642 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -6.642 |
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 |
|---|---|
| -5.17 |
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. https://doi.org/http://doi.org/10.5599/admet.766 |
| -7.797 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -7.797 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -6.652 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -6.652 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -7.031 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -7.031 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |