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: | B30 | |
|---|---|---|
| Name: | Ketotifen | |
| Description: | ||
| Labels: | Base | |
| CAS: | 34580-13-7 | |
| InChi Code: | InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3 |
Properties
logPeff_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.49 |
experimental value |
| -4.43 |
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 |
|---|---|
| -4.25 |
experimental value |
| -4.5 |
Eq.12: QSAR model for membrane permeability of basic compounds at pH 9 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7023190 | US EPA CompTox Dashboard |