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: | t281 | |
|---|---|---|
| Name: | levothyroxine | |
| Description: | ||
| Labels: | ||
| CAS: | 51-48-9 | |
| InChi Code: | InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.26 |
Sköld, C.; Winiwarter, S.; Wernevik, J. a. B., F.; Engström, L.; Allen, R.; Box, K.; Comer, J.; Mole, J.; Hallberg, A.; Lennernäs, H.; Lundstedt, T. a. U., A.-L.; Karlén, A. Presentation of a structurally diverse and commercially available drug data set for correlation and benchmarking studies. J. Med. Chem. 2006, 49, 6660–6671. http://dx.doi.org/https://doi.org/10.1021/jm0506219 |
| -5.771 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -6.134 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.69 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |