Table 3.

ADMET parameters of the identified hits

Compd. No	MWa	LogPb	Log Sc	QPlog HERGd	QPP caco2e	Log BBf	Metabg	QPLog Khsah	% HOAi
1	453.56	5.18	− 3.90	− 5.69	591.32	− 0.16	6	0.83	93.95
2	483.58	5.96	− 6.25	− 7.59	760.69	− 0.26	7	1.03	100
3	362.49	4.35	− 5.49	− 7.58	401.76	− 0.13	4	0.76	100
4	449.03	5.06	− 3.73	− 8.30	287.78	0.54	6	0.94	87.64
5	397.44	5.34	− 5.57	− 7.05	1267.41	0.70	6	0.85	100
6	391.37	4.57	− 5.60	− 7.03	746.09	0.66	4	0.60	100
7	453.56	4.77	− 3.58	− 6.41	685.05	− 0.18	5	0.61	100
8	373.38	3.88	− 4.46	− 6.58	524.52	0.43	4	0.41	100
9	414.51	3.61	− 4.30	− 5.93	194.37	− 0.31	3	0.47	89.06
10	451.56	5.43	− 4.82	− 6.42	682.53	− 0.28	7	0.97	96.48
11	407.51	4.59	− 4.54	− 7.04	716.06	− 0.09	6	0.68	100
12	484.04	6.13	− 6.27	− 7.25	918.95	− 0.07	7	1.14	100
13	470.01	5.63	− 4.56	− 6.12	1244.17	0.23	5	0.80	100
14	407.48	5.41	− 5.51	− 7.90	959.10	0.14	3	0.91	100
15	469.56	5.21	− 4.48	− 6.20	713.70	− 0.16	7	0.82	95.57
16	416.49	6.73	− 8.63	− 7.49	3518.97	− 0.27	6	1.41	100
17	467.58	5.18	− 5.38	− 6.81	872.36	− 0.13	6	1.06	100
Standard value	< 500	2.0–6.5	> − 4	> − 5	< 25 (poor) and > 500 (excellent)	–	1–8	– 1.5 to 1.5	0–100%

^aMW: Molecular weight; (Da); ^bOil/water partition coefficient; ^cSolubility; ^dIC₅₀ value for blockage of HERG K⁺ channels; ^eGut–blood barrier in nm/s permeability of the cell model; ^fBrain/blood partition coefficient; ^gNumber of metabolic reactions; ^hBinding to human serum albumin; ⁱHuman oral absorption. The reference values for ADMET have been taken from the Ref [58]