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: | sc21 | |
|---|---|---|
| Name: | Deoxycholic Acid | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.62 |
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 |
| -3.92 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.92 |
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 |
|---|---|
| -4.62 |
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 |
| -5.454 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -5.454 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.115 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -5.115 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.83 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.83 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |