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Table 9 Predicted ADME properties of designed inhibitors

From: QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent

Compounds

13

31

33

Reference

GIA (% Absorbed)

97.47

97.50

100

81.51

LogKP (skin permeation)

− 5.24

− 5.43

− 5.64

− 2.5

P-gp S

Yes

Yes

Yes

No

CaCo2

(log Papp in 10–6 cm/s)

1.16

1.11

1.16

0.11

CYP 3A4

No

Yes

Yes

No

CYP 2D6

No

No

No

Yes

Hepatotoxicity

No

No

No

No