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: | AMF60 | |
|---|---|---|
| Name: | Tiagabine | |
| Description: | ||
| Labels: | Ampholyte | |
| CAS: | 115103-54-3 | |
| InChi Code: | InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 |
Properties
LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.4 |
experimental value |
| -6.31 |
Eq.11: QSAR model for membrane permeability of amphoteric compounds at pH 3 (Training set) |
LogPeff_pH5: Logarithmic effective membrane permeability of amphoteric compounds at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.08 |
experimental value |
| -6.35 |
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 |
|---|---|
| -5.94 |
experimental value |
| -5.97 |
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 |
|---|---|
| -5.91 |
experimental value |
| -6.2 |
Eq.14: QSAR model for membrane permeability of amphoteric compounds at pH 9 (Validation set) |
LogPeff_highest: Highest logarithmic effective membrane permeability for pH range 3 to 9 of amphoteric compounds [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.91 |
experimental value |
| -6.06 |
Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5023663 | US EPA CompTox Dashboard |