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: | sc48 | |
|---|---|---|
| Name: | Folic Acid | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.96 |
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 |
| -3.451 |
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 |
|---|---|
| -5.96 |
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 |
| -3.866 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -3.866 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.309 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -4.309 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -3.875 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -3.875 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |