Table 1.

ADMET properties* of the 17 selected molecules.

Name	#stars	QPlogPC16	QPlogPoct	QPlogPw	QPlogKhsa	QPlogHERG	QPlogPo/w	QPlogKp	QPlogBB	#metab	QPlogS	CNS	FOSA	FISA
MP-In1	0	15.27	25.32	12.57	1.10	−5.16	5.31	−4.35	−0.57	5	−6.33	1	440.80	119.48
MP-In2	0	16.82	28.47	15.97	0.43	−5.70	4.06	−4.64	−0.87	4	−6.27	0	562.96	131.24
MP-In3	0	15.25	27.87	15.26	0.84	−6.97	4.03	−7.18	−0.20	5	−4.92	0	315.15	150.09
MP-In4	0	15.04	27.54	19.16	−0.09	−6.35	1.51	−5.81	−1.81	6	−3.22	−2	332.10	211.19
MP-In5	0	15.70	26.50	14.47	0.79	−6.87	4.76	−4.29	−0.54	8	−5.79	0	151.48	140.40
MP-In6	0	14.79	28.35	19.53	0.08	−6.52	1.29	−7.70	−0.93	6	−1.89	−1	317.85	190.63
MP-In7	0	17.92	31.04	18.74	0.10	−3.80	1.76	−5.21	−1.85	8	−5.09	−2	219.90	216.91
MP-In8	0	17.12	30.53	17.10	0.78	−6.64	3.23	−8.80	−1.21	4	−4.23	−2	288.03	238.17
MP-In9	0	16.65	29.50	21.06	0.03	−6.20	1.85	−7.47	−1.16	5	−2.22	−2	340.75	195.09
MP-In10	0	15.16	22.74	12.72	0.78	−7.40	4.43	−3.70	−0.78	6	−5.76	−1	437.09	104.38
MP-In11	0	13.42	25.89	17.92	−0.23	−4.55	2.02	−4.58	−0.69	5	−3.38	0	358.08	130.79
MP-In12	0	15.24	26.47	16.37	0.22	−3.09	2.85	−5.22	−1.03	6	−4.07	−2	604.43	146.03
MP-In13	0	16.10	31.73	22.05	0.00	−5.34	1.83	−7.50	−0.78	4	−2.09	−1	361.04	183.14
MP-In14	0	16.72	34.43	20.69	0.42	−6.68	2.12	−9.43	−1.61	5	−4.13	−2	393.44	264.88
MP-In15	0	16.75	31.15	17.16	0.75	−6.54	2.99	−8.12	−1.10	6	−4.09	−2	585.43	192.52
MP-In16	0	13.19	25.58	20.28	−0.30	−4.21	0.79	−6.43	−1.52	7	−1.87	−2	366.70	209.63
MP-In17	0	14.24	26.21	12.71	0.99	−6.05	4.26	−6.25	−1.18	4	−6.38	−2	396.43	195.27

*Description of all the fields are listed in List S1 (QikProp, Schrödinger, LLC, New York, NY, 2019).