Table 5.

Molecule descriptors and predicted nitroimidazoles logP_eff. for Mtb cell walls.

No.	logPeff a	rgyr b	frtob c	logD d	PSA e
1	−4.6116343	4.0313	0.2000	2.46	149.838
2	−4.5404066	3.9282	0.1904	2.67	147.268
3	−4.8524414	3.8254	0.2000	1.39	152.410
4	−4.7692208	3.6884	0.1904	1.59	145.796
5	−4.7926759	3.7089	0.2000	1.50	147.788
6	−4.7023681	3.9511	0.2000	2.05	150.179
7	−5.0909159	4.0777	0.2272	1.24	239.008
8	−4.7872804	3.4399	0.2105	1.31	150.507
9	−4.6492473	3.6979	0.1904	2.15	156.862
10	−4.5570507	4.0205	0.2272	2.41	127.883
11	−4.8030476	3.8244	0.2272	1.33	130.829
12	−4.8236766	3.8606	0.2380	1.24	130.382
13	−4.7282331	4.0861	0.2380	1.79	131.800
14	−5.1202633	4.2235	0.2608	0.98	219.603
15	−4.5974279	4.8307	0.2222	2.89	130.405
16	−4.4095507	4.0205	0.2272	3.09	141.513
17	−4.8078457	3.5847	0.2500	1.05	129.134
18	−4.6659152	3.8600	0.2272	1.89	130.823
19	−4.0633268	4.0268	0.2580	4.05	103.310
20	−4.1658948	4.2228	0.2580	3.79	102.466
21	−4.5433115	4.2727	0.2222	2.86	152.777

^a Predicted Mtb cell wall permeability; ^b Radius of gyration; ^c Fraction of rotatable bonds; ^d Distribution coefficient; ^e Polar surface area.