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: | B10 | |
|---|---|---|
| Name: | Carvedilol | |
| Description: | ||
| Labels: | Base | |
| CAS: | 72956-09-3 | |
| InChi Code: | InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/t17-/m1/s1 |
Properties
logPeff_pH7.4: Logarithmic effective membrane permeability at pH 7.4 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.1 |
experimental value |
| -5.01 |
Eq.11: QSAR model for membrane permeability of basic compounds at pH 7.4 (Training set) |
logPeff_pH9: Logarithmic effective membrane permeability at pH 9 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -4.84 |
experimental value |
| -4.56 |
Eq.12: QSAR model for membrane permeability of basic compounds at pH 9 (Validation set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8022747 | US EPA CompTox Dashboard |