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: | B43 | |
|---|---|---|
| Name: | Paroxetine | |
| Description: | ||
| Labels: | Base | |
| CAS: | 61869-08-7 | |
| InChi Code: | InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 |
Properties
logPeff_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.57 |
experimental value |
| -5.68 |
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 |
|---|---|
| -4.28 |
experimental value |
| -5.04 |
Eq.12: QSAR model for membrane permeability of basic compounds at pH 9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID3023425 | US EPA CompTox Dashboard |