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: | sc43 | |
|---|---|---|
| Name: | Etoposide | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20-,21-,22+,24-,25-,26?,27-,29+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.6 |
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 |
| -3.874 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.874 |
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 |
|---|---|
| -3.6 |
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 |
| -4.169 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.169 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.671 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.671 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.905 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.905 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |