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: | sc97 | |
|---|---|---|
| Name: | Triamcinolone | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.52 |
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 |
| -3.114 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.114 |
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 |
|---|---|
| -3.52 |
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 |
| -2.798 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -2.798 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.523 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.523 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.145 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.145 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |