Table 6. Anticipated ADMET and Physicochemical Features of the Afforded Compounds (5–7e)^a.

			investigated compounds
		5	6a	6b	7a	7b	7c	7d	7e
molecular properties	molar refractivity	102.26	124.51	131.00	107.89	120.60	124.41	120.55	123.29
	TPSA (Az )	63.58	83.12	92.35	71.09	71.09	116.91	71.09	71.09
	log P o/w (WLOGP)	4.37	4.35	4.36	3.98	5.39	4.65	5.05	5.50
	consensus log P o/w	4.04	3.83	3.96	3.72	4.76	3.53	4.58	4.79
	water solubility	MS	MS	MS	MS	PS	MS	PS	PS
pharmacokinetics parameters	GI absorption	high	high	high	high	high	high	high	high
	BBB permeant	yes	no	no	yes	no	no	no	no
	P-gp substrate	no	no	no	no	no	no	no	no
	CYP1A2 inhibitor	yes	yes	yes	yes	yes	yes	yes	yes
	CYP2C19 inhibitor	yes	yes	yes	yes	yes	yes	yes	yes
	CYP2C9 inhibitor	yes	yes	yes	yes	yes	yes	yes	yes
	CYP2D6 inhibitor	no	yes	yes	yes	yes	no	yes	yes
	CYP3A4 inhibitor	no	yes	yes	yes	yes	yes	yes	yes
drug/lead likeness	drug likeness (Lipinski)	yes	yes	yes	yes	yes	yes	yes	no
	lead likeness	no	no	no	no	no	no	no	no
toxicity parameters	Ames toxicity	yes	yes	yes	no	yes	yes	yes	yes
	max. tolerated dose (log mg/kg/day)	0.423	0.799	0.753	0.825	0.604	0.356	0.602	0.6
	hERG I inhibitor	no	no	no	no	no	no	no	no
	hERG II inhibitor	no	yes	yes	yes	yes	yes	yes	yes
	oral rat acute toxicity (LD50) (mol/kg)	2.059	2.753	2.784	2.867	2.77	2.303	2.789	2.76
	oral rat chronic toxicity (LOAEL) (log mg/kg_bw/day)	1.104	2.305	2.166	1.149	1.14	1.779	1.093	1.127
	hepatotoxicity	yes	yes	yes	yes	yes	yes	yes	yes
	minnow toxicity (log mM)	0.85	0.293	0.658	–2.506	–0.841	–0.305	–0.623	–1.581

^aMS: moderately soluble, PS: poorly soluble.