Muatan atom bersih

Senyawa LOG P tPSA

qC1 qC2 qC3 qC4 qC5
1 -0.0278978 -0.00609723 0.019891 0.00283442 -0.0290205 4.75 20.31
2 -0.149886 -0.0211316 -0.111343 -0.0119481 -0.145539 4.64 32.78
3 -0.0574587 -0.0133049 -0.00096616 -0.00416038 -0.0574452 5.31 20.31
4 -0.0585434 -0.01357 -0.00012769 -0.00448971 -0.0576479 5.67 20.31
5 0.202027 -0.185858 -0.0617494 -0.0633911 -0.165408 4.53 38.77
6 -0.11863 0.000772295 -0.0369375 0.0100363 -0.117587 4.91 20.31
7 -0.0542749 -0.00640913 0.00147906 0.00335972 -0.0561061 5.24 20.31
8 -0.0478463 -0.181553 0.128953 -0.0110175 -0.0877655 22.97
9 -0.085647 -0.0031479 -0.0290437 0.00585865 -0.0847544 5.58 20.31
10 -0.0831373 0.166376 -0.0812277 0.0326219 -0.0623488 5.31 20.31
11 -0.093448 -0.00519807 -0.0878448 0.00263043 -0.047347 5.31 20.31
12 0.000953375 -0.0866617 0.0039098 -0.0617644 0.403787
13
14
15
16
17
18
19 -0.0543644 -0.00662465 0.00153347 0.00278116 -0.0560736 6.71 20.31
20 -0.0541517 0.000516632 0.00278342 0.0106409 -0, 0556103 22.97
21 -0.0541936 0.000493651 0.00276724 0.0106541 -0.0556549 22.97
22 -0.541821 0.00046075 0.00274189 0.010642 -0.0556563 6.86 20.31
23 -0.054201 0.000474899 0.00277859 0.0105886 -0.0556378 22.97
24 -0.0542277 -0.0068867 0.00152135 0.00286295 -0.0560946 6.74 66.13
CLog P CMR LOG S ELUMO EHOMO IC50 Log IC50
5.993 10.6386 -6.749 -5.894 -10.368 4.874
5.7601 12.8382 -7.236 -5.137 -9.437 4.6
6.7816 11.13 -7.445 -5.938 -10.343 5.545
7.0083 11.1489 -7.681 -5.914 -10.341 5.209
6.19759 11.2312 -6.855 -5.422 -9.503 4.574
6.2116 10.6541 -6.952 -5.62 -10.343 4.888
6.492 11.1024 -7.116 -5.81 -10.361 6.658
4.818 10.4601 -4.789 -1.91 -4.999 4.787
6.9316 11.4156 -7.568 -5.654 -10.313 4.623
6.7816 11.13 -7.435 -5.877 -10.205 5.038
6.5216 11.13 -7.43 -5.551 -10.144 5.144

7.7706 13.1774 -8.973 -5.773 -10.207 5.411

8.0656 12.8926 -7.69 -5.773 -10.183 6.174
8.2086 12.9081 -7.964 -5.733 -10.171 5.485
7.9136 13.1929 -9.175 -5.774 -10.171 5.343
8.6356 13.3685 -8.186 -5.773 -10.175 4.788
7.5136 13.7889 -9.385 -5.775 10.155 5.903