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: | A5 | |
|---|---|---|
| Name: | Bicalutamide | |
| Description: | ||
| Labels: | Acid | |
| CAS: | 90357-06-5 | |
| InChi Code: | InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 |
Properties
logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]
| Value | Source or prediction |
|---|---|
| -5.16 |
experimental value |
| -5.34 |
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 |
|---|---|
| -5.13 |
experimental value |
| -5.41 |
Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2022678 | US EPA CompTox Dashboard |