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: | AMF28 | |
|---|---|---|
| Name: | Nicotinic acid | |
| Description: | ||
| Labels: | Ampholyte | |
| CAS: | 59-67-6 | |
| InChi Code: | InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) |
Properties
LogPeff_pH3: Logarithmic effective membrane permeability of amphoteric compounds at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7.01 |
experimental value |
| -7.27 |
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 |
|---|---|
| -6.84 |
experimental value |
| -6.36 |
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 |
|---|---|
| -6.72 |
experimental value |
| -6.56 |
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 |
|---|---|
| -6.48 |
experimental value |
| -6.4 |
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 |
|---|---|
| -6.48 |
experimental value |
| -6.09 |
Eq.15: QSAR model for highest membrane permeability of amphoteric compounds (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1020932 | US EPA CompTox Dashboard |