Table 6.

Physicochemical properties of 1 and its analogs

Cmpd	MW (g/mol)a	clogPa,c	clogDa,d	H-bond donorsa	pKab,c	TPSA (Å2)bc	MPO Scoree	LE	LLE
1	432.4	3.60	1.59	4	9.29	82.48	3.5	0.31	5.57
38a	314.8	3.44	1.57	3	9.15	57.32	4.4	0.31	3.38
38b	314.8	3.44	1.53	3	9.19	57.32	4.4	0.27	2.49
38c	349.3	4.04	2.33	3	8.98	57.32	4.0	0.33	3.65
39	446.3	3.11	2.98	4	6.98	94.97	3.7	0.21	3.19
45a	435.4	3.28	1.36	4	9.34	82.90	3.7	0.30	5.42
45b	433.3	3.66	1.78	3	9.29	79.83	3.7	0.21	2.45
45c	394.3	2.30	0.42	3	9.29	79.58	4.3	0.25	4.27
46	363.5	2.39	0.36	4	9.31	82.48	4.3	0.26	4.71
47a	388.3	4.06	2.06	4	9.28	73.11	3.6	0.31	4.04
47b	402.3	4.29	2.28	3	9.29	62.25	3.4	0.31	4.11
47c	432.4	4.35	2.36	3	9.27	71.48	3.2	0.28	3.75
47d	446.4	4.24	2.23	3	9.29	71.48	3.2	0.21	1.96
47e	466.4	2.88	2.08	3	8.01	96.39	4.1	0.22	3.59
47f	531.5	4.98	2.97	4	9.29	100.58	1.5	0.17	1.12
47g	431.4	3.49	−0.73	4	9.83	89.89	3.3	0.23	3.21
48a	418.3	3.54	1.88	4	8.97	82.48	3.8	0.30	4.76
48b	446.4	4.11	1.82	4	9.60	82.48	3.0	0.28	4.39
48c	460.4	4.62	3.43	2	8.54	61.52	3.0	0.20	1.48
48d	474.4	4.84	3.66	1	8.54	50.66	3.0	0.18	0.81
48e	466.4	5.34	5.07	4	7.38	79.15	2.2	0.20	1.06
48f	466.4	5.34	5.06	4	7.39	79.15	2.2	0.19	0.76
48g	466.4	5.34	5.04	4	7.42	79.15	2.2	0.16	−0.14
48h	472.4	4.95	2.94	4	9.35	82.48	2.1	0.20	1.51
48i	472.4	4.95	2.94	4	9.35	82.48	2.1	0.19	1.22
48j	458.4	3.93	3.61	3	7.38	70.31	3.2	0.21	2.47
48k	444.4	4.38	4.30	2	6.73	60.32	3.2	0.18	0.92

^aValues that are within the MPO more desired ranges are green and outside the less desired range are red.

^bCalculated using ChemAxon JChem for Excel.

^cCalculated at pH 7.4 using ChemAxon JChem for Excel.

^dCalculated using MPO calculator previously reported.¹⁴