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Table 14 Predicted ADMET properties of the newly designed compounds

From: Theoretical activity prediction, structure-based design, molecular docking and pharmacokinetic studies of some maleimides against Leishmania donovani for the treatment of leishmaniasis

Comp ID Absorption Distribution Metabolism Excretion Toxicity
HIA (%) Log BB Log PS CYP-34A Total clearance MRTD
Substrate Inhibitor
N1 75.73  − 0.131  − 2.912 Yes No 0.477 0.308
N2 94.20 0.228  − 2.09 Yes No 0.092 0.314
N3 90.67 0.088  − 2.415 Yes No 0.436 0.363
N4 92.07 0.051  − 2.55 Yes No 0.811  − 0.13
N5 93.47 0.265  − 1.85 Yes No  − 0.028 0.249
N6 75.83  − 0.784  − 2.757 Yes No 0.568  − 0.644
N7 89.35  − 1.016  − 2.349 No No  − 0.336 0.072
N8 95.14 0.274  − 1.541 Yes No  − 0.062 0.225
N9 94.76  − 0.788  − 2.249 Yes No 0.071 0.21
N10 87.67  − 1.31  − 2.46 Yes No 0.292  − 0.202
N11 92.75 0.302  − 2.205 No No 0.041 0.298
N12 91.33  − 1.221  − 2.092 Yes No 0.182  − 0.031
  1. MRTD Maximum recommended tolerated dose, HIA Human intestinal absorption, LogBB logarithmic ratio of brain to plasma drug concentration, LogPS blood–brain permeability-surface area product, CYP-34A cytochrome p450 isoform