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: | B2 | |
|---|---|---|
| Name: | Amitriptyline | |
| Description: | ||
| Labels: | Base | |
| CAS: | 50-48-6 | |
| InChi Code: | InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 |
Properties
logPeff_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.91 |
experimental value |
| -4.79 |
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 |
|---|---|
| -4.76 |
experimental value |
| -4.17 |
Eq.12: QSAR model for membrane permeability of basic compounds at pH 9 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7022594 | US EPA CompTox Dashboard |