Table 4.

Lipinski’s rule of five (RO5) for the drug-likeness of all NHC complexes.

Compound	M.Wt	HBA	HBD	LogP	TPSA	GI absorption	BBB permeant	P-gp substrate	Lipinski violation
2a	410.64 g/mol	2	0	1.77	28.60 Å2	High	Yes	Yes	No
2b	498.79 g/mol	1	0	4.04	19.37 Å2	High	Yes	Yes	No
2c	487.77 g/mol	4	0	0.83	31.42 Å2	High	No	Yes	No
2d	626.41 g/mol	0	0	6.29	6.48 Å2	Low	No	Yes	No; 2 violations: MW > 500, LogP>5
2e	484.77 g/mol	1	0	3.75	19.37 Å2	High	Yes	Yes	No
2f	472.71 g/mol	2	0	2.84	28.60 Å2	High	Yes	Yes	No
2g	621.85 g/mol	6	0	3.21	61.86 Å2	High	Yes	Yes	Yes; 1 violation: MW > 500
2h	542.25 g/mol	0	0	4.83	6.48 Å2	Low	No	Yes	Yes; 1 violation: MW > 500
2i	459.80 g/mol	2	0	2.36	12.96 Å2	High	Yes	No	No

M.Wt = Molecular weight, HBA = Hydrogen bond acceptors, HBD = Hydrogen bond donors, LogP = octanol–water partition co-efficient, TPSA = Topological Polar Surface Area, GI = Gastrointestinal, BBB = Blood Brain Barrier, P-gb = P-glycoprotein.