. 2020 Oct 1;6(9):e04978. doi: 10.1016/j.heliyon.2020.e04978

Table 4.

Physicochemical, Pharmacokinetic & druglike properties of selected hits. MW = molecular weight, HA = No. of heavy atoms, RB = No. of rotatable bonds, HBA = No. of hydrogen bond acceptor, HBD = No. of hydrogen bond donor, TPSA = Total polar surface area.

		PRA6	PRA10	PRA14
Physicochemical parameter	Formula	C₇H₉FN₂O₂	C₅H₅FN₂O₂	C₄H₃FN₂O₃
	MW	172.16	144.1	146.08
	HA	6	0	6
	RB	1	1	0
	HBA	3	3	4
	HBD	1	2	2
	TPSA(Å²)	54.86	58.2	75.09
Pharmacokinetic parameter	Lipophilicity	-0.93	-0.51	-0.15
	GI absorption	High	High	High
	BBB permeant	Yes	No	No
	P-gp substrate	No	No	No
	Skin permeation (logKp)	-7.12	-7.53	-7.88
Druglike property	Lipinski	Yes	Yes	Yes
	Bioavailability Score	0.55	0.55	0.55
	Synthetic accessibility	1.88	3.32	2.27