Table 3 ADMET prediction of the synthesized derivatives as α-glucosidase inhibitors.

From: Synthesis and structure–activity relationship studies of benzimidazole-thioquinoline derivatives as α-glucosidase inhibitors

 

Absorption

Distribution

Metabolism

Excretion

Toxicity

Human Intestinal Absorption (% absorbed)

VDss (logL/Kg)

2D6

3A4

1A2

2C19

2C9

2D6

3A4

Total Clearance (log mL/min/kg)

Oral rat acute toxicity (mol/kg)

Substrate

Inhibitor

6a

84.416

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

1.051

2.44

6b

83.65

0.047

No

Yes

Yes

Yes

Yes

Yes

Yes

0.956

2.44

6c

83.65

0.047

No

Yes

Yes

Yes

Yes

Yes

Yes

0.99

2.44

6d

83.65

0.047

No

Yes

Yes

Yes

Yes

Yes

Yes

1.006

2.44

6e

82.755

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

0.961

2.44

6f.

82.755

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

0.961

2.44

6g

82.755

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

0.961

2.44

6h

82.688

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

1.047

2.44

6i

82.688

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

0.933

2.44

6j

82.688

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

0.896

2.44

6k

81.094

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

1.084

2.44

6l

84.214

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

1.035

2.44

6m

84.214

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

1.035

2.44

6n

84.214

0.051

No

Yes

Yes

Yes

Yes

Yes

Yes

1.035

2.44

6o

84.011

0.054

No

Yes

Yes

Yes

Yes

Yes

Yes

1.132

2.44

6p

82.091

0.085

No

Yes

Yes

Yes

Yes

No

Yes

0.778

2.48

6q

84.413

0.049

No

Yes

Yes

Yes

Yes

Yes

Yes

1.08

2.44

6r

84.011

0.043

Yes

No

Yes

Yes

Yes

Yes

No

1.037

2.42

Acarbose

4.172

-0.836

No

No

No

No

No

No

No

0.428

2.45