Spreadsheet: 068143d6-caba-4763-99fc-4ae102222067
Sheet: Sheet1

Supplementary [NAME]. Structure and antioxidant potency of the compounds,
together with the values of descriptors present in QSAR equations 1-8.
Chemical Sample | IC50 of LPO Inhibition (TBARS, [NAME]) | BDE (kcal/mol) | log P | SIk1 | SA (Å2) | HOMO Energy (eV)
[NAME]
A.1. Human Estrogens
17b-Estradiol (E2, 1) | 19.83 | 81.0475 | 4.008 | 13.648 | 269.898 | -8.879
Estrone (E1, 2) | 80.787 | 81.4342 | 4.535 | 13.648 | 268.298 | -8.983
A.2. Synthetic Estrogen Isomers, Derivatives of Human Estrogens and Their Synthetic Isomers
3 | 9.167 | 80.7322 | 4.921 | 12.719 | 263.761 | -8.898
4 | 20.88 | 81.7511 | 4.588 | 13.648 | 265.565 | -8.592
5 | 6.725 | 81.2403 | 4.061 | 13.648 | 267.365 | -8.45
6 | 4.922 | 80.6671 | 3.571 | 13.648 | 270.114 | -8.5
7 | 3.132 | 80.7679 | 3.571 | 13.648 | 271.065 | -8.596
8 | 4.763 | 80.1169 | 3.571 | 13.648 | 270.536 | -8.446
9 | 3.279 | 79.7799 | 3.394 | 13.648 | 270.13 | -8.339
10 | 29.465 | 81.0284 | 4.008 | 13.648 | 269.664 | -8.986
11 | 26.115 | 80.9707 | 4.008 | 13.648 | 270.831 | -8.919
12 | 11.024 | 80.6016 | 4.008 | 13.648 | 270.412 | -8.842
13 | 23.95 | 81.0487 | 4.008 | 13.648 | 270.447 | -8.879
14 | 9.701 | 80.5068 | 4.008 | 13.648 | 269.264 | -8.787
15 | 8.951 | 81.0445 | 4.008 | 13.648 | 270.213 | -8.903
16 | 7.028 | 79.3861 | 5.003 | 14.583 | 279.976 | -8.881
17 | 9.215 | 80.737 | 5.003 | 14.583 | 279.103 | -8.915
18 | 4.537 | 79.3785 | 4.475 | 14.583 | 282.277 | -8.784
19 | 30.18 | 80.4211 | 4.147 | 14.583 | 277.071 | -9.024
20 | 26.5 | 80.3986 | 4.147 | 14.583 | 275.622 | -9.082
21 | 45.58 | 78.4314 | 4.283 | 15.523 | 290.061 | -8.996
22 | 18.77 | 79.4239 | 3.755 | 15.523 | 295.903 | -8.627
23 | 20.73 | 78.2013 | 3.755 | 15.523 | 292.241 | -8.875
24 | 4.506 | 82.3826 | 4.778 | 16.467 | 317.431 | -8.715
25 | 7.806 | 81.0097 | 4.467 | 16.467 | 311.348 | -8.89
26 | 1.264 | 80.0472 | 5.268 | 16.467 | 319.486 | -8.79
27 | 17.445 | 80.9939 | 4.904 | 16.467 | 311.055 | -8.882
28 | 26.99 | 81.7858 | 4.098 | 16.467 | 310.393 | -8.815
29 | 16.075 | 81.3543 | 6.051 | 16.194 | 314.768 | -8.972
30 | 3.648 | 80.0242 | 5.911 | 17.416 | 319.931 | -8.915
31 | 2.3065 | 82.5807 | 5.911 | 17.416 | 323.425 | -8.874
32 | 10.171 | 81.1029 | 5.205 | 16.194 | 315.506 | -8.908
33 | 1.033 | 79.3837 | 6.163 | 17.416 | 322.648 | -8.832
34 | 4.913 | 79.5377 | 6.126 | 17.416 | 319.491 | -8.852
35 | 2.488 | 80.0317 | 6.126 | 17.416 | 328.532 | -8.865
36 | 1.9045 | 80.9581 | 5.383 | 17.416 | 326.621 | -8.792
37 | 1.495 | 79.1042 | 5.635 | 17.416 | 323.174 | -8.734
38 | 0.664 | 78.7843 | 5.635 | 17.416 | 324.131 | -8.762
39 | 1.577 | 78.1846 | 5.635 | 17.416 | 324.069 | -8.719
40 | 1.375 | 77.6055 | 6.63 | 18.367 | 333.316 | -8.751
41 | 7.88 | 81.4152 | 4.916 | 18.056 | 344.017 | -8.626
42 | 27.73 | 78.6948 | 4.8 | 14.583 | 289.071 | -9.085
43 | 20.21 | 80.7701 | 4.8 | 14.583 | 287.239 | -9.014
44 | 0.4077 | 80.4085 | 6.428 | 19.322 | 360.276 | -8.776
45 | 3.12 | 79.9218 | 6.428 | 19.322 | 353.221 | -8.777
46 | 1.415 | 78.9601 | 6.531 | 20.28 | 364.686 | -8.738
47 | 14.885 | 81.4246 | 6.05 | 19.934 | 362.085 | -8.94
48 | 10.47 | 80.903 | 6.512 | 21.24 | 388.624 | -8.87
49 | 2.156 | 83.0971 | 5.407 | 19.668 | 374.447 | -8.419
50 | 1.901 | 78.9749 | 6.5 | 18.56 | 371.112 | -8.773
51 | 2.13 | 79.9623 | 6.201 | 20.878 | 386.61 | -8.806
52 | 6.291 | 83.3864 | 5.265 | 14.583 | 296.858 | -8.825
53 | 21.89 | 81.2275 | 5.265 | 14.583 | 292.378 | -8.664
54 | 1.126 | 79.3631 | 6.831 | 19.468 | 369.955 | -8.867
55 | 2.214 | 79.6389 | 6.232 | 21.825 | 405.382 | -8.795
56 | 1.391 | 79.1474 | 6.304 | 19.468 | 372.301 | -8.812
57 | 1.208 | 78.8888 | 6.304 | 19.468 | 371.465 | -8.831
58 | 0.8952 | 78.532 | 6.303 | 19.468 | 372.811 | -8.716
59 | 0.708 | 77.5834 | 7.298 | 20.38 | 381.95 | -8.799
60 | 1.827 | 77.6637 | 7.563 | 22.217 | 417.304 | -8.705
[NAME] compounds mimicking estrogen
61 | 16.59 | 82.5891 | 3.988 | 12.719 | 270.294 | -8.343
62 | 1.369 | 78.8505 | 4.782 | 13.959 | 280.301 | -8.779
63 | 7.398 | 80.1416 | 4.384 | 13.648 | 282.196 | -8.398
64 | 1.5797 | 78.9656 | 4.813 | 14.917 | 298.976 | -8.765
Diethylstilbestrol (DES, 65) | 6.882 | 81.4666 | 4.794 | 16.372 | 288.997 | -8.954
66 | 17.078 | 82.869 | 5.034 | 14.917 | 283.113 | -9.214
67 | 5.332 | 82.6671 | 4.507 | 14.917 | 286.545 | -9.137
68 | 1.5205 | 78.374 | 4.72 | 15.879 | 317.563 | -8.734
69 | 18.6 | 80.638 | 5.615 | 16.467 | 324.623 | -8.305
70 | 20.19 | 80.791 | 6.284 | 18.56 | 373.693 | -8.254