Table 10 ADME properties of active diazenyl chalcones by Qikprop module of Schrodinger
Comp | MW | Donor HB | Accept-or HB | QLog Po/w | (QPlogS) | (QPPMDCK) | (QPlogBB) | Rule of five | %Human oral absorption |
|---|---|---|---|---|---|---|---|---|---|
C-6 | 410.428 | 3.0 | 6.250 | 3.424 | − 5.200 | 48.895 | − 2.103 | 0 | 84.043 |
C-7 | 413.259 | 2.000 | 5.500 | 4.115 | − 5.812 | 662.002 | − 1.292 | 0 | 94.697 |
C-8 | 469.291 | 3.000 | 7.000 | 3.140 | − 5.066 | 104.407 | − 2.035 | 0 | 81.688 |
C-15 | 482.752 | 1.00 | 5.750 | 5.442 | − 7.504 | 1847.029 | − 1.013 | 1 | 92.715 |
C-17 | 476.256 | 1.00 | 5.750 | 3.998 | − 4.603 | 613.144 | − 1.014 | 0 | 93.284 |
C-20 | 442.257 | 0.000 | 4.750 | 4.610 | − 5.615 | 439.398 | − 1.300 | 0 | 100 |
C-21 | 439.264 | 3.00 | 6.250 | 3.109 | − 4.857 | 155.832 | − 1.777 | 0 | 83.571 |
C-22 | 502.708 | 2.00 | 6.500 | 3.457 | − 5.135 | 102.524 | − 1.935 | 1 | 66.001 |
C-23 | 372.379 | 2.000 | 7.500 | 2.262 | − 4.182 | 27.357 | − 2.289 | 0 | 73.064 |
C-24 | 334.331 | 2.000 | 6.000 | 2.527 | − 3.692 | 121.717 | − 1.501 | 0 | 85.351 |
C-25 | 425.270 | 0.000 | 5.750 | 0.557 | − 3.730 | 323.257 | − 1.148 | 0 | 91.261 |
C-27 | 390.395 | 2.000 | 6.000 | 3.417 | − 4.630 | 114.038 | − 1.731 | 0 | 90.094 |
Std 1 | 363.387 | 4.250 | 8.000 | − 1.832 | − 2.284 | 1.079 | − 2.092 | 0 | 13.980 |
Std 2 | 455.460 | 3.250 | 12.950 | 0.553 | − 4.665 | 1.772 | − 3.696 | 1 | 20.880 |
Std 3 | 331.346 | 1.000 | 6.000 | 0.280 | − 3.792 | 9.469 | − 0.689 | 0 | 48.864 |
Std 4 | 290.321 | 4.000 | 5.250 | 0.922 | − 2.863 | 131.324 | − 1.322 | 0 | 76.498 |