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. 2023 Mar 20;13(14):9281–9303. doi: 10.1039/d3ra00297g

The toxicity and metabolism prediction of isatin-based Schiff bases 3b and 5a–c.

Properties 3b 5a 5b 5c
Toxicity
Human hepatotoxicity (H-HT) 0.974/Inline graphic 0.975/Inline graphic 0.951/Inline graphic 0.958/Inline graphic
Carcinogens 0.910/Inline graphic 0.597/Inline graphic 0.576/Inline graphic 0.616/Inline graphic
AMES test 0.969/Inline graphic 0.754/Inline graphic 0.447/Inline graphic 0.558/Inline graphic
Skin sensitization (SS) 0.600/Inline graphic 0.650/Inline graphic 0.173/Inline graphic 0.102/Inline graphic
Eye irritation (EI) 0.630/Inline graphic 0.479/Inline graphic 0.500/Inline graphic 0.408/Inline graphic
Eye corrosion (EC) 0.003/Inline graphic 0.008/Inline graphic 0.003/Inline graphic 0.003/Inline graphic
 
Metabolism
CYP1A2 inhibitior Yes/0.730 Yes/0.892 Yes/0.895 Yes/0.702
CYP2C19 inhibitior Yes/0.578 Yes/0.521 Yes/0.840 Yes/0.777
CYP2C9 inhibitior Yes/0.542 Yes/0.583 Yes/0.885 Yes/0.920
CYP2D6 inhibitior No/0.022 No/0.011 No/0.020 No/0.022
CYP3A4 inhibitior Yes/0.277 Yes/0.202 Yes/0.272 Yes/0.450