Table 6 ADMET and physicochemical parameters prediction effects of compounds (4a–f, 5, and 10) using QikProp**.

No.	Nitrogen	PSA	log S^a	log Khsa^b	log BB^c	CNS activity^d	log HERG^e	Apparent Caco-2 permeability (nm/s)^f	Apparent MDCK permeability (nm/s)^g	PAINS^h
4a	0	25.09 ± 0.80	−5.23 ± 0.32	0.42 ± 0.03	−0.47 ± 0.48	−0.40 ± 0.93	−4.97 ± 0.16	9896.57 ± 33.51	5893.20 ± 21.55	pass
4b	0	25.30 ± 1.02	−7.62 ± 0.42	1.09 ± 0.02	−0.70 ± 0.46	−0.63 ± 0.78	−6.43 ± 0.14	9903.28 ± 9.63	5897.52 ± 6.20	pass
4c	0	24.28 ± 1.01	−6.31 ± 0.46	0.59 ± 0.02	−0.58 ± 0.75	−0.92 ± 1.80	−4.96 ± 0.12	9901.57 ± 14.02	10000.0 ± 0.0	pass
4d	0	42.55 ± 1.14	−10.26 ± 0.28	1.25 ± 0.08	−3.23 ± 0.01	−2.0 ± 0.0	−8.20 ± 0.35	9906.04 ± 0.0	5899.29 ± 0.0	pass
4e	0	8.43 ± 1.24	−5.06 ± 0.45	0.55 ± 0.02	−0.04 ± 0.49	0.88 ± 1.02	−5.07 ± 0.16	9900.71 ± 13.41	10000.0 ± 0.0	pass
4 f	0	29.57 ± 1.11	−3.80 ± 0.0	0.02 ± 0.03	0.079 ± 0.01	1.0 ± 0.0	−4.89 ± 0.16	5463.65 ± 142.56	3100.95 ± 87.46	pass
5	0	26.09 ± 0.92	−4.75 ± 0.14	0.24 ± 0.03	−0.69 ± 0.39	−0.71 ± 0.71	−4.66 ± 0.15	9902.90 ± 11.12	5897.28 ± 7.16	pass
10	0	16.43 ± 1.45	−5.09 ± 0.0	0.77 ± 0.03	0.22 ± 0.01	1.0 ± 0.0	−5.41 ± 0.14	9028.63 ± 287.19	5336.83 ± 183.44	^jnoticed dialkyl aniline
Standard	(0/1)	(7/200)	(−6.5/0.5)	(−1.5/1.5)	(−3.0/1.2)	−2 (inactive) ±2 (active)	(concern below −5)	(<25 poor, >500 great)	(<25 poor, >500 great)	pass

**For 95% of known drugs based on Schrödinger, USA-Qikprop v3.2 (2015) software results. Except for PAINS, every values were calculated from Qikprop. ^alog S: log [Conformation-independent predicted aqueous solubility]; ^blog Khsa: log [predicted binding to human serum albumin/unbound ratio]; ^clog BB: log [predicted brain/blood partition coefficient] listed in Luco⁴⁵ and Kelder et al.⁴⁶; ^dlog HERG: log [predicted IC50 value for blockage of HERG K± channels]; ^eCNS activity Ajay et al.⁴⁷; ^hPAINS: it was treated under J. B. Baell’s Knime workflow³⁸; ^jnoticed dialkyl aniline is due to highly problematic in AlphaScreen technology (as a potent quenchers of singlet oxygen), not general ‘Pan Assay Interference Compound’³⁷.

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