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: | t149 | |
|---|---|---|
| Name: | erythromycin | |
| Description: | ||
| Labels: | ||
| CAS: | 114-07-8 | |
| InChi Code: | InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25?,26+,28-,29?,30-,31+,32-,34+,35-,36-,37-/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.15 |
Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. https://doi.org/https://doi.org/10.1021/ci049909h |
| -5.098 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.591 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.721 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |