Compound  code Mol..Wt Log Po/w Log S Log BB PMDCK Human oral absorption (%) Rule of five
1 355.395 3.665 -5.066 -0.782 537.838 100 0
2 389.84 4.181 -5.382 -0.433 1529.7 100 0
3 389.84 4.451 -5.995 -0.378 2403 100 0
4 389.84 4.451 -5.992 -0.377 2410.1 100 0
5 369.422 4.115 -5.288 -0.498 1008.6 100 0
6 369.422 4.268 -5.827 -0.558 976.111 100 0
7 385.421 4.047 -5.377 -0.588 1016 100 0
8 385.421 4.036 -5.416 -0.611 976.068 100 0
9 383.449 4.592 -6.218 -0.49 1143.2 100 0
10 383.449 4.591 -6.218 -0.491 1141.5 100 0
11 383.449 4.535 -6.238 -0.0569 973.002 100 0
12 400.393 3.388 -4.758 -1.1 276.456 96.294 0
13 389.84 4.107 -5.607 0.603 1233.9 100 0
14 424.285 4.327 -5.73 -0.494 1930.2 100 0
15 424.285 4.595 -6.349 -0.451 3028.9 100 0
16 424.285 4.597 -6.341 -0.449 3045.7 100 0
17 403.867 4.183 -5.637 -0.56 1272.8 100 0
18 403.867 4.414 -6.178 -0.632 1230.6 100 0
19 419.866 4.565 -5.784 -0.685 1230.9 100 0
20 419.866 4.189 -5.77 -0.684 1230.2 100 0
21 417.894 4.568 -6.196 -0.588 1272.66 100 0
22 417.894 4.683 -6.202 -0.588 1272.4 100 0
23 417.894 4.155 -6.594 -0.647 1226.6 100 0
24 434.838 3.47 -5.663 -1.529 179.204 88.394 0
25 389.84 4.156 -5.8 -0.629 1326.9 100 0
26 424.285 4.375 -5.921 -0.518 2076.2 100 0
27 424.285 4.647 -6.538 -0.476 3266.1 100 0
28 424.285 4.647 -6.535 -0.475 3275.8 100 0
29 403.86 4.236 -5.827 -0.584 1368.3 100 0
30 403.867 4.122 -6.37 -0.658 1326.8 100 0
31 419.866 3.889 -5.959 -0.691 1381.1 100 0
32 419.866 4.784 -5.955 -0.709 1325.6 100 0
33 417.894 4.616 -6.394 -0.613 1368.2 100 0
34 417.894 4.616 -6.394 -0.613 1369.6 100 0
35 417.894 4.731 -6.783 -0.672 1322.4 100 0
36 434.838 3.581 -5.292 -1.184 376.398 93.15 0
37 389.84 4.646 -5.799 -0.628 1327.9 100 0
38 424.285 4.648 -6.353 -0.405 3500.8 100 0
39 424.285 3.581 -6.538 -0.476 3274.1 100 0
40 424.285 4.632 -6.534 -0.475 3277.9 100 0
41 403.867 3.558 -6.531 -0.443 2317.8 100 0
42 403.867 4.552 -6.365 -0.657 1327.9 100 0
43 419.866 4.248 -5.969 -0.696 1382.3 100 0
44 419.866 4.231 -5.956 -0.709 1327.4 100 0
45 417.894 4.787 -6.76 -0.591 1554.5 100 0
46 417.894 4.787 -6.76 -0.592 1552.2 100 0
47 417.894 4.731 -6.782 -0.672 1323.2 100 0
48 434.834 3.581 -5.293 -1.184 376.405 93.147 0
49 369.422 3.959 -6.173 -0.651 1547.9 100 0
50 403.867 4.436 -5.975 -0.507 1618.8 100 0
51 403.867 4.451 -6.161 -0.575 1507.8 100 0
52 403.867 4.45 -6.174 -0.579 174.529 100 0
53 383.449 4.114 -5.45 -0.686 634.361 100 0
54 383.449 4.265 -5.988 -0.756 614.087 100 0
55 399.448 4.053 -5.584 -0.791 639.231 100 0
56 399.448 4.034 -5.579 -0.609 613.9 100 0
57 397.476 3.053 -5.788 -0.525 1552.5 100 0
58 397.476 3.551 -5.629 -0.541 1544.5 100 0
59 397.476 3.148 -5.658 -0.553 1550.5 100 0
60 414.82 3.387 -4.915 -1.278 174.529 92.978 0
61 369.422 3.97 -5.629 -0.811 537.65 100 0
62 403.867 4.19 -5.751 -0.701 841.189 100 0
63 403.867 4.461 -6.367 -0.659 1322.9 100 0
64 403.867 4.461 -6.364 -0.657 1327 100 0
65 383.449 4.124 -5.658 -0.766 554.74 100 0
66 383.449 4.276 -6.196 -0.84 537.619 100 0
67 399.448 4.056 -5.746 -0.867 559.555 100 0
68 399.448 4.045 -5.785 -0.891 537.422 100 0
69 397.476 4.431 -6.226 -0.796 554.651 100 0
70 397.476 4.432 -6.227 -0.795 555.302 100 0
71 397.476 4.546 -6.414 -0.855 535.698 100 0
72 414.42 3.395 -5.122 -1.37 152.419 92.053 0
73 385.421 3.744 -5.232 -0.863 537.865 100 0
74 419.866 3.964 -5.355 -0.753 841.508 100 0
75 419.866 4.234 -5.967 -0.711 1323.7 100 0
76 419.866 4.234 -5.965 -0.709 1327.5 100 0
77 399.448 3.899 -5.261 -0.819 554.993 100 0
78 399.488 4.049 -5.795 -0.892 537.842 100 0
79 430.419 3.835 -5.386 -0.925 559.748 100 0
80 430.419 3.817 -5.384 -0.943 537.664 100 0
81 413.475 4.373 -6.187 -0.82 629.597 100 0
82 413.475 4.373 -6.189 -0.827 628.756 100 0
83 413.475 4.317 -6.811 -0.831 627.953 100 0
84 430.419 3.169 -4.724 -1.419 152.493 90.733 0
85 385.421 3.747 -5.248 -0.865 537.6 100 0
86 419.866 3.967 -5.371 -0.756 841.247 100 0
87 419.866 4.238 -5.985 -0.713 1325.4 100 0
88 419.866 4.237 -5.981 -0.712 1327 100 0
89 399.488 4.071 -5.639 -0.801 629.366 100 0
90 399.488 4.052 -5.811 -0.894 537.621 100 0
91 415.488 3.825 -5.413 -0.947 537.631 100 0
92 415.488 3.82 -5.4 -0.946 537.329 100 0
93 413.475 4.206 -5.84 -0.851 554.67 100 0
94 413.475 4.27 -5.841 -0.85 555.348 100 0
95 413.475 4.319 -6.224 -0.909 535.773 100 0
96 430.419 3.105 -5.215 -1.819 76.464 100 0
97 383.449 4.265 -6.004 -0.761 610.735 100 0
98 417.849 4.492 -6.138 -0.653 960.259 100 0
99 417.849 4.757 -6.745 -0.608 1503.2 100 0
100 417.849 4.757 -6.742 -0.607 1057.7 100 0
101 397.476 4.419 -6.013 -0.714 634.239 100 0
102 397.476 4.573 -6.574 -0.788 610.752 100 0
103 413.475 4.35 -6.125 -0.817 635.625 100 0
104 413.475 4.348 -6.174 -0.84 613.603 100 0
105 411.502 4.733 -6.608 -0.744 633.935 100 0
106 411.502 4.727 -6.583 -0.741 635.046 100 0
107 411.502 4.846 -6.983 -0.797 613.802 100 0
108 428.446 3.689 -5.493 -1.33 173.048 94.684 0
109 383.449 4.26 -6.003 -0.766 604.261 100 0
110 417.849 4.743 6.723 -0.531 1621 100 0
111 417.849 4.753 -6.745 -0.612 1491.4 100 0
112 417.849 4.752 -6.741 -0.612 1491.4 100 0
113 397.476 4.591 -6.337 -0.69 719.916 100 0
114 397.476 4.568 -6.572 -0.794 604.238 100 0
115 413.475 4.338 -6.14 -0.816 639.997 100 0
116 413.475 4.335 -6.159 -0.846 604.007 100 0
117 411.502 4.727 -6.576 -0.74 635.166 100 0
118 411.502 4.728 -6.577 -0.739 635.976 100 0
119 411.502 4.847 -6.978 -0.796 614.74 100 0
120 428.446 3.683 -5.491 1.334 171.268 94.578 0
121 383.449 4.24 -6.041 -0.824 537.518 100 0
122 417.849 4.459 -6.163 -0.715 841.028 100 0
123 417.849 4.732 -6.782 -0.672 1323 100 0
124 417.849 4.732 -6.779 -0.67 1326.8 100 0
125 397.476 4.566 -6.436 -0.759 629.303 100 0
126 397.476 4.547 -6.611 -0.852 537.621 100 0
127 413.475 4.332 -6.2 -0.886 559.473 100 0
128 413.475 4.314 -6.196 -0.904 537.353 100 0
129 411.502 4.874 -7.006 -0.786 628.359 100 0
130 411.502 4.874 -7.008 -0.868 535.69 100 0
131 411.502 4.817 -7.03 -0.785 629.302 100 0
132 428.446 3.663 -5.529 -1.392 152.406 100 0
133 400.393 3.084 -4.955 -1.583 99.2 87.144 0
134 434.838 3.32 -5.161 -1.481 151.165 88.074 0
135 434.838 3.589 -5.771 -1.476 238.332 89.909 0
136 434.838 3.588 -5.766 -1.475 238.614 89.904 0
137 414.42 3.238 -4.98 -1.517 102.649 88.292 0
138 414.42 3.402 -5.596 -1.662 96.633 96.633 0
139 430.419 3.187 -5.171 -1.682 102.649 88.907 0
140 430.419 3.156 -5.105 -1.678 99.192 87.566 0
141 469.283 3.792 -5.807 -1.316 382.654 91.037 0
142 469.283 3.792 -5.806 1.316 382.464 91.033 0
143 469.283 4.001 -6.298 -1.331 508.963 92.513 0
144 445.39 2.511 -4.45 -2.103 28.011 61.734 1
AQ4 393.441 4.236 -4.876 -0.477 2588.9 100 0
DJK 371.236 3.585 -5.168 -0.331 2157.2 100 0
Irressa 446.908 4.293 -4.967 -0.388 2646 100 0
AFN941 470.57 4.378 -6.791 -0.329 78.881 92.341 1
AMP-PNP 506.20 5.771 -6.753 -0.386 784.228 100 0
Table 3: Prediction of ADME properties of newly Designed isatin analogs using Qikprop.