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: | A4 | |
|---|---|---|
| Name: | Benzoic acid | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 65-85-0 | |
| InChi Code: | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.35 |
experimental value |
| -4.61 |
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 |
|---|---|
| -4.48 |
experimental value |
| -4.76 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6020143 | US EPA CompTox Dashboard |