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: | sc16 | |
|---|---|---|
| Name: | Cefmenoxime | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C16H17N9O5S3/c1-24-16(20-22-23-24)33-4-6-3-31-13-9(12(27)25(13)10(6)14(28)29)19-11(26)8(21-30-2)7-5-32-15(17)18-7/h5,9,13H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b21-8-/t9-,13-/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.27 |
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 |
| -3.557 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -3.557 |
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 |
|---|---|
| -3.27 |
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 |
| -2.792 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -2.792 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -3.601 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -3.601 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.317 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.317 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |