Calculated structural, physicochemical and ADME properties.

Compd	HBDa	HBAb	TPSAc	Molecular weight	log P	log D (pH = 7.40)	pKa	Solubility	CYP3A4d	PPBe
12a	2	6	65.54	391.51	3.22	−0.58	14.07	Soluble	0.63	93.68
12b	2	6	65.54	409.5	3.26	−0.49	14.04	Soluble	0.75	92.91
12c	2	7	74.77	421.54	2.86	−0.95	14.06	Soluble	0.79	91.49
13a	2	7	74.77	405.49	2.18	0.14	14.07	Soluble	0.59	89.31
13b	2	7	74.77	423.48	2.19	0.14	14.04	Soluble	0.64	87.88
13c	2	8	84.00	435.52	1.85	−0.2	14.06	Soluble	0.61	86.74
14a	2	8	91.84	419.48	1.46	−0.55	14.07	Soluble	0.48	93.14
14b	2	8	91.84	437.47	1.60	−0.42	14.04	Soluble	0.48	94.77
15a	2	6	79.37	410.47	3.26	1.25	14.07	Insoluble	0.51	99.46
15b	2	6	79.37	428.46	3.42	1.40	14.04	Insoluble	0.51	98.71
15c	2	7	88.6	440.49	3.10	1.08	14.06	Insoluble	0.65	98.72
16a	2	6	75.19	383.45	2.58	0.57	14.07	Soluble	0.47	97.55
16b	2	6	75.19	401.44	2.63	0.61	14.04	Soluble	0.66	96.96
16c	2	7	84.42	413.47	2.67	0.66	14.06	Soluble	0.57	97.24
17a	3	8	103.87	373.41	1.90	−0.15	14.09	Soluble	0.17	91.52
17b	3	8	103.87	391.4	2.06	0.00	14.06	Soluble	0.25	91.89
17c	3	9	113.1	403.44	1.75	−0.3	14.08	Soluble	0.4	91.07
18a	2	8	93.01	463.53	2.88	0.87	14.07	Soluble	0.71	99.43
18b	2	8	93.01	481.52	2.96	0.94	14.04	Soluble	0.68	98.86
18c	2	9	102.24	493.56	3.08	1.07	14.07	Soluble	0.76	99.21
19a	2	10	105.48	486.57	1.59	−0.46	14.07	Soluble	0.53	91.27
19c	2	11	114.71	516.6	1.58	−0.47	14.07	Soluble	0.58	90.54
21a	1	5	91.82	427.52	4.23	2.23	12.78	Insoluble	0.64	99.53
21b	1	5	91.82	445.51	4.18	2.18	12.77	Insoluble	0.7	99.32
22c	1	6	96.87	430.52	3.63	1.63	12.78	Soluble	0.67	97.51
23a	2	7	116.32	390.46	2.75	0.71	12.81	Soluble	0.24	95.7
23b	2	7	116.32	408.45	2.70	0.66	12.79	Soluble	0.37	95.32
23c	2	8	125.55	420.49	2.71	0.68	12.8	Soluble	0.45	95.73
24a	1	7	105.46	480.59	3.63	1.63	12.78	Soluble	0.69	99.41
24c	1	8	114.69	510.61	3.48	1.48	12.78	Soluble	0.8	99.23

^aHBD – hydrogen bond donor.

^bHBA – hydrogen bond acceptor.

^cTPSA – total polar surface area.

^dSubstrate probability.

^ePPB – plasma protein binding.