Table 2.

Structure Based Drug Likeness and ADME/T Properties of Selected Ligands

Sr. No	Drug Likeness Properties	Fluorophenyl (5-(5-Chloro-1-(2-fluorophenyl)-2-oxopentyl)-4,5,6,7-tetrahydrothieno[3,2-c] pyridine-2-yl acetate)	2,4 methoxybenzylidene-(-3)-oxo-2,3-dihydro-1-benzofuran-6-yl-4-methoxybenzoate	Ermanin (5,7 dihydroxy- 3,4 dimethoxy flavone)	5-methoxy resorcinol
1	Molecular weight	409.9 g/mol	252.26 g/mol	314.29 g/mol	140.14 g/mol
2	Heavy atoms	27	19	23	10
3	H-bond acceptor	5	3	6	3
4	H- bond donor	0	0	2	2
5	Molar refractivity	108.73	72.31	84.95	36.98
6	TPSA	74.85 Å2	35.53 Å2	89.13 Å2	49.69 Å2
7	Rotatable bonds	8	2	3	1
8	Lipinski rule	Yes, 0 violations	Yes, 0 violations	Yes, 0 violations	Yes, 0 violations
9	Veber rule	Yes, 0 violations	Yes, 0 violations	Yes, 0 violations	Yes, 0 violations
10	Blood- brain barrier	Yes	Yes	No	Yes
11	Human intestinal absorption	High	High	High	High
12	P- glycoprotein substrate	Non- substrate	Non- substrate	Non- substrate	Non- substrate
13	CYP450 1A2 Inhibitor	No	Yes	Yes	No
14	CYP4502C19 Inhibitor	Yes	Yes	No	No
15	CYP450 2C9 Inhibitor	Yes	Yes	Yes	No
16	CYP450 2D6 Inhibitor	Yes	No	Yes	No
17	CYP450 3A4 Inhibitor	Yes	Yes	Yes	Yes
18	Carcinogens	Non- carcinogens	Non- carcinogens	Non- carcinogens	Non- carcinogens
19	Biodegradation	Not readily biodegradable	Not readily biodegradable	Not readily biodegradable	Readily biodegradable
20	Acute oral toxicity	III	III	III	III