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: | sc68 | |
|---|---|---|
| Name: | Noscapine | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.48 |
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 |
| -4.47 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -4.47 |
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 |
|---|---|
| -4.48 |
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 |
| -4.064 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -4.064 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -4.176 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -4.176 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.237 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -4.237 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |