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 |
|