Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds. SAR QSAR Environ. Res. 2015, 26, 701-719.
Compound
| ID: | B22 | |
|---|---|---|
| Name: | Doxepin | |
| Description: | ||
| Labels: | Base | |
| CAS: | 1668-19-5 | |
| InChi Code: | InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11- |
Properties
logPeff_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.41 |
experimental value |
| -5.32 |
Eq.11: QSAR model for membrane permeability of basic compounds at pH 7.4 (Validation set) |
logPeff_pH9: Logarithmic effective membrane permeability at pH 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.3 |
experimental value |
| -4.68 |
Eq.12: QSAR model for membrane permeability of basic compounds at pH 9 (Training set) |