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: | sc127 | |
|---|---|---|
| Name: | Saquinavir | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.92 |
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 |
| -5.319 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -5.319 |
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 |
|---|---|
| -5.92 |
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 |
| -5.757 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -5.757 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.997 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -5.997 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.691 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -5.691 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |