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Table 5 Molecular and physicochemical descriptors calculated

From: In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

Mol. Qpos Qneg Qtot Ui Hy AMR TPSA (tot) MlogP AlogP
1 1.28 − 1.28 2.56 3 − 0.768 39.112 26.3 1.49 1.573
2 1.659 − 1.659 3.318 1 − 0.877 44.492 17.07 2.357 1.936
3 1.413 − 1.413 2.825 1 − 0.96 44.722 0 3.374 2.873
4 1.5 − 1.5 2.999 2.807 − 0.294 46.984 20.23 2.813 3.243
5 1.234 − 1.234 2.468 1.585 − 0.294 47.995 20.23 2.25 2.401
6 1.249 − 1.249 2.497 0 − 0.294 47.445 20.23 2.502 2.779
7 1.665 − 1.665 3.331 2 − 0.877 47.174 17.07 2.153 2.361
8 1.704 − 1.704 3.408 1 − 0.294 48.218 20.23 2.357 2.597
9 1.926 − 1.926 3.853 1.585 − 0.975 62.851 0 4.375 4.297
10 1.288 − 1.288 2.576 1.585 − 0.877 49.297 17.07 2.642 3.019
11 1.791 − 1.791 3.582 1 − 0.294 50.486 20.23 2.749 3.049
12 0.884 − 0.884 1.768 2.807 − 0.158 32.793 20.23 1.859 2.049
13 0.867 − 0.867 1.734 2.807 − 0.158 32.793 20.23 1.859 2.049
14 1.444 − 1.444 2.887 3 − 0.877 46.84 17.07 2.723 2.784
15 1.315 − 1.315 2.631 2.807 − 0.96 45.29 0 3.562 3.51
16 1.283 − 1.283 2.566 1.585 − 0.877 46.298 17.07 2.25 2.401
17 0.905 − 0.905 1.81 2.807 − 0.965 50.331 0 3.854 3.997
18 1.422 − 1.422 2.844 0 − 0.96 43.799 0 4.431 3.077
19 1.283 − 1.283 2.566 2 − 0.877 50.199 17.07 2.545 3.19
20 1.684 − 1.684 3.367 1.585 − 0.294 51.182 20.23 2.642 2.934
21 1.478 − 1.478 2.956 2 − 0.977 70.55 0 4.534 5.135
22 1.446 − 1.446 2.892 2 − 0.977 71.549 0 4.534 5.035
23 1.596 − 1.596 3.191 1.585 − 0.244 49.154 37.3 1.369 1.274
24 1.612 − 1.612 3.223 1 − 0.244 48.278 37.3 1.477 1.313
25 1.06 − 1.06 2.12 2.807 − 0.257 41.943 20.23 2.51 2.757
26 1.157 − 1.157 2.313 0 − 0.294 45.314 20.23 2.502 1.975
27 1.232 − 1.232 2.463 1 − 0.294 47.222 20.23 2.357 2.583
28 1.286 − 1.286 2.571 1 − 0.877 46.52 17.07 2.357 2.597
29 1.344 − 1.344 2.688 1.585 − 0.325 54.812 20.23 2.933 3.105
30 1.438 − 1.438 2.877 1.585 − 0.96 46.48 0 3.267 3.503
31 1.882 − 1.882 3.763 1.585 − 0.294 50.206 20.23 2.642 2.735
32 1.772 − 1.772 3.545 0 − 0.294 47.445 20.23 2.502 2.779
33 1.288 − 1.288 2.575 1 − 0.877 46.52 17.07 2.357 2.597
34 1.526 − 1.526 3.053 2 − 0.96 48.379 0 3.562 3.688
35 1.27 − 1.27 2.54 1 − 0.294 47.222 20.23 2.357 2.583
36 1.231 − 1.231 2.461 2 − 0.877 47.272 17.07 2.153 2.668
37 0.89 − 0.89 1.78 1.585 − 0.96 47.553 0 3.267 3.449
38 1.398 − 1.398 2.796 1 − 0.96 44.722 0 3.374 2.873
39 0.933 − 0.933 1.866 1 − 0.96 43.65 0 3.374 2.927
40 1.224 − 1.224 2.448 1.585 − 0.877 47.129 17.07 2.25 2.752
41 1.236 − 1.236 2.472 1.585 − 0.807 46.637 29.6 1.369 1.824
42 1.47 − 1.47 2.941 1 − 0.96 43.65 0 3.374 2.927
43 1.386 − 1.386 2.772 1.585 − 0.96 47.553 0 3.267 3.449
44 0.892 − 0.892 1.784 1.585 − 0.96 47.553 0 3.267 3.449
45 1.257 − 1.257 2.515 1 − 0.294 48.307 20.23 2.357 2.55
46 1.247 − 1.247 2.494 1 − 0.294 48.461 20.23 2.357 2.415
47 1.288 − 1.288 2.577 1 − 0.294 47.388 20.23 2.357 2.469
48 1.195 − 1.195 2.39 1 − 0.294 48.194 20.23 2.357 2.61
49 1.369 − 1.369 2.738 1.585 − 0.96 47.286 0 3.267 3.643
50 1.523 − 1.523 3.045 2.807 − 0.294 46.984 20.23 2.813 3.243
  1. Qpos, total positive charge; Qneg, total negative charge; Qtot, total absolute charge (electronic charge index-ECI); Ui, unsaturation index; Hy, hydrophilic factor; AMR, Ghose–Crippen molar refractivity; TPSA, topological polar surface area; MlogP, Moriguchi octanol–water partition coeff.; AlogP, Ghose–Crippen octanol–water partition coeff