Table 3.

ADMET properties of testing compounds.

Compound ID	CNS	logS	logHERG	Apparent Caco-2 permeability (nm/s)	logBB	Apparent MDCK permeability (nm/s)	logKhsa	PSA	PAINS
6a	− 1	− 7.49	− 4.87	325.32	− 0.47	186.92	1.47	49.38	Pass
6b	− 1	− 7.49	− 4.69	323.17	− 0.45	185.58	1.39	50.42	Pass
6c	− 1	− 7.20	− 4.85	252.20	− 0.56	141.95	1.26	52.54	Pass
6d	− 2	− 7.73	− 4.70	62.07	− 1.27	31.19	1.16	89.28	Pass
6e	− 1	− 7.20	− 4.87	248.47	− 0.57	139.68	1.26	53.91	Pass
6f	− 1	− 7.20	− 4.86	441.00	− 0.29	259.70	1.19	44.68	Pass
8a	− 1	− 7.35	− 6.67	708.65	− 0.82	340.94	1.39	64.36	Pass
8b	− 1	− 7.35	− 6.99	731.60	− 0.87	352.90	1.48	66.46	Pass
Std. range	(− 2 Inactive, + 2 active)	(− 6.5 to 0.5)	Concern below -5	< 25 poor,  > 500 great	(− 3.0 to 1.2)	< 25 poor,  > 500 great	(− 1.5 to 1.5)	(7.0–200)

The calculated values based on 95% of known drugs from Qikprop v6.2 (Schrodinger Suite 2019-4).

CNS predicted central nervous system activity, logs conformation-independent predicted aqueous solubility, logHERG predicted IC50 value for blockage of HERG K+ channels, Caco-2 predicted gut-blood barrier permeability, logBB predicted brain/blood partition coefficient, MDCK predicted apparent MDCK cell permeability, logKHSA prediction of binding to human serum albumin, PSA Van der Waals surface area of polar nitrogen and oxygen atoms and carbonyl carbon atoms, PAINS pain assay interference compounds calculated from RDKit package.