Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for neutral and amphoteric drugs and drug-like compounds. SAR QSAR Environ. Res. 2016, 27, 813-832.
Compound
| ID: | AMF27 | |
|---|---|---|
| Name: | Naratriptan | |
| Description: | ||
| Labels: | Ampholyte | |
| CAS: | 121679-13-8 | |
| InChi Code: | InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3 |
Properties
LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.9 |
experimental value |
| -6.17 |
Eq.11: QSAR model for membrane permeability of amphoteric compounds at pH 3 (Validation set) |
LogPeff_pH5: Logarithmic effective membrane permeability of amphoteric compounds at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.77 |
experimental value |
| -6.93 |
Eq.12: QSAR model for membrane permeability of amphoteric compounds at pH 5 (Training set) |
LogPeff_pH7.4: Logarithmic effective membrane permeability of amphoteric compounds at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.77 |
experimental value |
| -6.36 |
Eq.13: QSAR model for membrane permeability of amphoteric compounds at pH 7.4 (Training set) |
LogPeff_pH9: Logarithmic effective membrane permeability of amphoteric compounds at pH 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.68 |
experimental value |
| -6.5 |
Eq.14: QSAR model for membrane permeability of amphoteric compounds at pH 9 (Training set) |
LogPeff_highest: Highest logarithmic effective membrane permeability for pH range 3 to 9 of amphoteric compounds [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.68 |
experimental value |
| -6.68 |
Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7023354 | US EPA CompTox Dashboard |