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. Author manuscript; available in PMC: 2019 Sep 23.
Published in final edited form as: J Chem Inf Model. 2019 Jul 1;59(7):3198–3213. doi: 10.1021/acs.jcim.9b00224

Figure 3.

Figure 3.

Comparison of experimental permeability data for natural and artificial membrane systems. (A) Correlation between intrinsic permeability coefficients obtained in situ rodent brain perfusion experiments (logP0exp BBB) vs Caco-2/MDCK assays (logP0expCaco2/MDCK). (B) Correlation between intrinsic BBB or Caco-2/MDCK permeability coefficients vs intrinsic permeability coefficients through BLM/liposomes (logP0exp BLM). 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. Experimental BLM, BBB, and Caco-2/MDCK permeability coefficients are from Tables S7 and S8.