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: | sc69 | |
|---|---|---|
| Name: | Ofloxacin | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.03 |
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 |
| -3.451 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.451 |
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 |
|---|---|
| -2.03 |
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 |
| -2.917 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -2.917 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -2.696 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -2.696 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.022 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.022 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |