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: | sc126 | |
|---|---|---|
| Name: | Rifabutin | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.09 |
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 |
| -5.677 |
M1: Model with Dragon descriptors from training set 1 (Loose test set) |
| -5.677 |
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 |
|---|---|
| -4.09 |
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 |
| -7.695 |
M2: Model with RDKit descriptors from training set 2 (Loose test set) |
| -7.695 |
M2: Model with RDKit descriptors from training set 2 (Test sets together) |
| -7.057 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Loose test set) |
| -7.057 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Test sets together) |
| -6.81 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Loose test set) |
| -6.81 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Test sets together) |