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BORIS
GUZMÁN
FERNÁNDEZ
&
col

Tabla1.-­-
Estructura
química,
actividad
experimental
(CI50
(µM)
),
valor
de
los
descriptores

presentes
en
FD
así
como
la
clasificación
obtenida
para
cada
compuesto
analizado
en
base
a
la

función
discriminante
seleccionada.

Compuesto Sustituyente CI50expa 4?pc G2v J5 Clasexp Prob(act)b FDb Clascalcb

1-aril-4-nitro-2H-imidazoles monosustituidos en el anillo benzénico

1H 4.49 1.0739 3.6631 0.0396 A 0.994 5.10 A
A 0.476 -0.09 I
2 2-F 2.85 1.3700 4.1082 0.0553 A 0.998 6.01 A
A 0.981 3.92 A
3 3-F 0.72 1.2460 3.7370 0.0407 I I
A 0.319 -0.76 A
4 4-F 2.53 1.2663 3.9592 0.0447 A A
I 0.995 5.35 I
5 2-Cl n.a. 1.3700 4.3677 0.0553 A 0.963 3.26 A
A 0.285 -0.92 A
6 3-Cl 0.72 1.2460 3.9965 0.0407 A 0.994 5.19 A
A 0.957 3.10 A
7 4-Cl 0.72 1.2663 4.2187 0.0447 A 0.990 4.56 A
I 0.924 2.51 I
8 2-Br n.a. 1.3700 4.4310 0.0553 A 0.888 2.07 A
A 0.003 -5.84 A
9 3-Br 0.9 1.2460 4.0598 0.0407 A 0.882 2.01 A
I 0.832 1.60 A
10 4-Br 0.97 1.2663 4.2820 0.0447 A 0.942 2.80 A
A 0.670 0.71 A
11 3-NO2 0.77 1.6959 4.1582 0.0512 I 0.970 3.48 I
12 3-CF3 1.45 2.2723 5.2190 0.0621 0.812 1.47
13 4-CF3 0.7 2.2861 5.4413 0.0621 A 0.000 -9.54 A
14 2-CF3O 20.76 1.8537 4.1339 0.0789 I I
15 3-CF3O 1.76 1.7827 3.7626 0.0614 A A
16 4-CF3O 0.16 1.7992 3.9848 0.0614 I I
17 3-Me 1.82 1.2460 4.9965 0.0407 A A
A A
18 4-Me 11.96 1.2663 5.2187 0.0447 A A
I I
19 3-MeO 1.92 1.3113 4.0190 0.0463 I I
A A
20 4-MeO 3.19 1.3278 4.2412 0.0500 A A
A A
21 4-CO2Bu 28.03 1.5207 7.8516 0.0583 I I
A A
1-aril-4-nitro-2H-imidazoles disustituidos en el anillo benzénico A A
I I
22 2,3-diF 2.18 1.7549 4.4043 0.0554 A 0.937 2.71 A
I 0.419 -0.33 I
23 2,4-diF n.a. 1.5384 4.1821 0.0591 0.788 1.31
0.015 -4.19
24 2,5-diF 1.64 1.5431 4.1821 0.0554 0.999 6.66
0.999 7.32
25 2,6-diF n.a. 1.6255 4.3311 0.0690 0.799 1.38
0.161 -1.65
26 3,4-diF 0.76 1.6773 4.2552 0.0454 0.497 -0.01
0.995 5.33
27 3,5-diF 0.49 1.3923 3.5886 0.0417 0.998 5.99
0.998 6.00
28 2,3-diCl 1.9 1.7549 4.9233 0.0554 0.013 -4.36
0.932 2.62
29 2,4-diCl n.a. 1.5384 4.7011 0.0591 0.932 2.62
0.001 -6.75
30 2,5-diCl n.a. 1.5431 4.7011 0.0554 0.557 0.23
0.001 -7.24
31 3,4-diCl 0.1 1.6773 4.7742 0.0454

32 3,5-diCl 0.7 1.3923 4.1076 0.0417

33 3-Cl-4-F 0.7 1.6773 4.5147 0.0454

34 2-Br-4-Me n.a. 1.5384 5.7644 0.0591

35 3-Me-4-Br 0.99 1.6773 5.8375 0.0454

36 3-Br-4-Me 1.99 1.6773 5.8375 0.0454

37 2,4-diMe n.a. 1.5384 6.7011 0.0591

38 3,4-diMe 2.12 1.6773 6.7742 0.0454

39 2,4-diMeO n.a. 1.6114 4.7461 0.0733

516