Table 6.

Theoretical ADMET parameters.

Comp.	Aqueous solubility	BBB penetration	CYP P450 2D6 inhibition	Hepatotoxicity	Intestinal absorption	PP binding
3a	3	2	FALSE	TRUE	0	FALSE
3b	3	2	FALSE	FALSE	0	FALSE
3c	3	1	FALSE	FALSE	0	FALSE
3d	3	3	FALSE	FALSE	0	FALSE
3e	3	3	FALSE	FALSE	0	FALSE
3′a	2	1	FALSE	FALSE	0	TRUE
3′b	3	2	FALSE	FALSE	0	TRUE
3′c	2	2	FALSE	FALSE	0	TRUE
3′d	2	1	FALSE	FALSE	0	TRUE
3′e	2	3	FALSE	TRUE	0	TRUE
3′f	2	1	FALSE	FALSE	0	TRUE
3′g	2	1	FALSE	FALSE	0	TRUE
3′h	2	1	FALSE	TRUE	0	TRUE
3′i	2	1	FALSE	TRUE	0	TRUE
3′j	2	1	FALSE	TRUE	0	TRUE
3′k	2	1	FALSE	FALSE	0	TRUE
3′l	3	2	FALSE	FALSE	0	FALSE
3′m	2	2	FALSE	FALSE	0	TRUE
3′n	2	2	FALSE	FALSE	0	TRUE
3″a	3	2	FALSE	TRUE	0	TRUE
3″b	2	2	FALSE	TRUE	0	TRUE
3″c	3	2	FALSE	FALSE	0	FALSE
3″d	3	2	FALSE	FALSE	0	FALSE
3″e	2	2	FALSE	TRUE	0	FALSE

Aqueous solubility: 3, Good, 2, Low; BBB (blood–brain barrier) penetration: 3, Low, 2, Medium, 1, Moderate; Cytochrome (CYP) P450 2D6 inhibition: false-non-inhibitor; hepatotoxicity: true-toxic, false-non-toxic; intestinal absorption: 0, Good; plasma protein (PP) binding: true-highly bounded, false-poorly bounded.