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: | sc118 | |
|---|---|---|
| Name: | Itraconazole | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -8.98 |
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 |
| -8.025 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -8.025 |
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 |
|---|---|
| -8.98 |
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 |
| -6.836 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -6.836 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -6.938 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -6.938 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -7.267 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -7.267 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |