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: | AMF13 | |
|---|---|---|
| Name: | Difloxacin | |
| Description: | ||
| Labels: | Ampholyte | |
| CAS: | 98106-17-3 | |
| InChi Code: | InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) |
Properties
LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.73 |
experimental value |
| -6.68 |
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 |
|---|---|
| -6.86 |
experimental value |
| -6.84 |
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 |
|---|---|
| -6.03 |
experimental value |
| -6.83 |
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 |
|---|---|
| -6.32 |
experimental value |
| -7 |
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 |
|---|---|
| -6.03 |
experimental value |
| -7.19 |
Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5048348 | US EPA CompTox Dashboard |