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: | sc117 | |
|---|---|---|
| Name: | Iopanoic Acid | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.49 |
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 |
| -3.831 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -3.831 |
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 |
|---|---|
| -5.49 |
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 |
| -4.584 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -4.584 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -6.164 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -6.164 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -4.86 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -4.86 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |