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. 2016 Sep 30;6(4):31. doi: 10.3390/metabo6040031

Figure 1.

Figure 1

(A) Range of molecular sizes and structures in resistance-related (RR) metabolites, including the molecular weight (MW), the number of bonds (nBonds), the number of CH3 groups (nCH3), and the number of rotatable bonds (nRotBonds); (B–D) show values for Lipinski “rule-of-five” characteristics [42] of molecules in RR, plant metabolites (Metab), and FDA-approved drug (FDA) sets; (B) shows values of the logarithm of the partition coefficient for n-octanol/water LogP (XLogP) relative to MW; (C) topological polar surface area (TPSA) of molecules relative to MW and (D) Zagreb Index values (ZgIndex) relative to MW. Stars in (B–D) show the average values for all molecules in the group with black indicating FDA, red indicating RR, and blue indicating Metab. The larger similarity between RR and FDA molecules is apparent in all cases suggesting that RR metabolites have increased drug-like qualities, particularly in terms of passive membrane transport relative to average plant metabolite.