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: | t43 | |
|---|---|---|
| Name: | Oxytetracycline | |
| Description: | ||
| Labels: | ||
| CAS: | 79-57-2 | |
| InChi Code: | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.09 |
Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. https://doi.org/http://doi.org/10.5599/admet.698 |
| -4.19 |
M1: Model with Dragon descriptors from training set 1 (Training set) |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.09 |
experimental value |
| -2.658 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.542 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.13 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |