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: | B14 | |
|---|---|---|
| Name: | Citalopram | |
| Description: | ||
| Labels: | Base | |
| CAS: | 59729-33-8 | |
| InChi Code: | InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1 |
Properties
logPeff_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.43 |
experimental value |
| -5.37 |
Eq.11: QSAR model for membrane permeability of basic compounds at pH 7.4 (Training set) |
logPeff_pH9: Logarithmic effective membrane permeability at pH 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.21 |
experimental value |
| -4.73 |
Eq.12: QSAR model for membrane permeability of basic compounds at pH 9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8022826 | US EPA CompTox Dashboard |