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Table 10 ADME properties of active diazenyl chalcones by Qikprop module of Schrodinger

From: Antimicrobial, antioxidant and cytotoxic evaluation of diazenyl chalcones along with insights to mechanism of interaction by molecular docking studies

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
  1. Std 1 cefadroxil, Std 2 cefotaxime, Std 3 ciprofloxacin, Std 4 trimethoprim, MW molecular weight, Donor HB hydrogen bond donor, Acceptor HB hydrogen bond acceptor, PO/W partition coefficient in oil and water, QPlogS aqueous solubility, QPPMDCK apparent MDCK cell permeability, QPlogBB brain/blood partition coefficient