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: | A15 | |
|---|---|---|
| Name: | Furosemide | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 54-31-9 | |
| InChi Code: | InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -6.77 |
experimental value |
| -8.19 |
Eq.4: QSAR model for membrane permeability of acidic compounds at pH 3 (Validation set) |
logPeff_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -7 |
experimental value |
| -7.95 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6020648 | US EPA CompTox Dashboard |