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: | sc54 | |
|---|---|---|
| Name: | Indinavir | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.53 |
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 |
| -4.6 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -4.6 |
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 |
|---|---|
| -4.53 |
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 |
| -4.755 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.755 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.226 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.226 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.194 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.194 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |