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: | A10 | |
|---|---|---|
| Name: | Diclofenac | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 15307-86-5 | |
| InChi Code: | InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.39 |
experimental value |
| -5.12 |
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 |
|---|---|
| -4.49 |
experimental value |
| -5.21 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6022923 | US EPA CompTox Dashboard |