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: | sc53 | |
|---|---|---|
| Name: | Ibrutinib | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.85 |
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 |
| -5.304 |
M1: Model with Dragon descriptors from training set 1 (Tight test set) |
| -5.304 |
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 |
|---|---|
| -4.85 |
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 |
| -5.588 |
M2: Model with RDKit descriptors from training set 2 (Tight test set) |
| -5.588 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -5.108 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Tight test set) |
| -5.108 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -5.333 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Tight test set) |
| -5.333 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |