Table 4 Other ADMET properties and toxicity prediction of the compound BPU, estimated via the admetSAR 2.0 server.

From: Discovery of 1-(5-bromopyrazin-2-yl)-1-[3-(trifluoromethyl)benzyl]urea as a promising anticancer drug via synthesis, characterization, biological screening, and computational studies

Model

Estimate/Prediction

BBB (blood–brain barrier)

Result

BBB + 

Probability

0.9814

HIA (human intestinal absorption)

Result

HIA + 

Probability

0.9839

Caco-2 permeability

Result

Caco-2 −

Probability

0.5565

Carcinogenicity (three-class)

Result

Non-required

Probability

0.5238

Acute oral toxicity

Result

III

Probability

0.6057

Rat toxicity LD50 (mol/Kg)

Result

2.6653

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