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. Author manuscript; available in PMC: 2017 Nov 9.
Published in final edited form as: J Med Chem. 2017 Jan 25;60(5):1665–1672. doi: 10.1021/acs.jmedchem.6b01483

Figure 5.

Figure 5

Membrane diffusion vs molecular volume. Diffusion was determined by eq 4 using experimental values of P0 and Khc/w. The volume was calculated from a 2D structure using a parametrized method. Small Ro5 molecules (green points) roughly follow an exponential trend, whereas the bRo5 lipophilicity scanning library members (Figure 2) (blue points) are subject to a much steeper size penalty. A selection of unrelated synthetic and natural products was subjected to the same analysis to ensure the trends are general (orange points).

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