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: | B25 | |
|---|---|---|
| Name: | Fluoxetine | |
| Description: | ||
| Labels: | Base | |
| CAS: | 54910-89-3 | |
| InChi Code: | InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1 |
Properties
logPeff_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.4 |
experimental value |
| -5.14 |
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 |
|---|---|
| -5.32 |
experimental value |
| -4.52 |
Eq.12: QSAR model for membrane permeability of basic compounds at pH 9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7023067 | US EPA CompTox Dashboard |