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: | A26 | |
|---|---|---|
| Name: | Phenylbutazone | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 50-33-9 | |
| InChi Code: | InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.62 |
experimental value |
| -4.31 |
Eq.4: QSAR model for membrane permeability of acidic compounds at pH 3 (Training set) |
logPeff_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.38 |
experimental value |
| -4.5 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9021136 | US EPA CompTox Dashboard |