Figure 5.

Correlation between calculated intrinsic permeability coefficients through the plasma membrane (PM) and experimental intrinsic permeability coefficients through BBB (A) and Caco-2/MDCK cells (B). Intrinsic permeability coefficients of molecules through the plasma membrane $\left(\text{log}{P}_{0\text{calc}}^{\text{PM}}\right)$ were calculated using eq 16. Experimental data were taken from Tables S3 for BBB $\left(\text{log}{P}_{0\exp }^{\text{BBB}}\right)$ and Table S4 for Caco-2/MDCK assays $\left(\text{log}{P}_{0\text{exp }}^{\text{Caco}-2/\text{MDCK}}\right)$. Colors indicate different types of molecules: red for acids, blue for bases, gray for neutral molecules, and yellow for zwitterions. The number of molecules “n” is indicated in parentheses.