Structure-Based Virtual Screening of Benzaldehyde Thiosemicarbazone Derivatives against DNA Gyrase B of Mycobacterium tuberculosis

Table 3

ADMET prediction for lead compounds.

S. no.	Models	Compound 13	Compound 21	Compound 20
Absorption
1	Blood-brain barrier	BBB+	BBB+	BBB+
2	Human intestinal absorption	HIA+	HIA+	HIA+
3	Caco-2 permeability	Caco-2	Caco-2	Caco-2
4	P-Glycoprotein substrate	Nonsubstrate	Nonsubstrate	Nonsubstrate
5	P-Glycoprotein inhibitor	Noninhibitor	Noninhibitor	Noninhibitor
6	Renal organic cation transporter	Inhibitor	Noninhibitor	Noninhibitor
Metabolism
7	CYP450 2C9 substrate	Nonsubstrate	Nonsubstrate	Nonsubstrate
8	CYP450 2D6 substrate	Nonsubstrate	Nonsubstrate	Nonsubstrate
9	CYP450 3A4 substrate	Nonsubstrate	Nonsubstrate	Nonsubstrate
10	CYP450 1A2 inhibitor	Inhibitor	Inhibitor	Inhibitor
11	CYP450 2C9 inhibitor	Inhibitor	Inhibitor	Inhibitor
12	CYP450 2D6 inhibitor	Noninhibitor	Noninhibitor	Noninhibitor
13	CYP450 2C19 inhibitor	Noninhibitor	Inhibitor	Inhibitor
14	CYP450 3A4 inhibitor	Noninhibitor	Noninhibitor	Noninhibitor
Toxicity
15	AMES toxicity	Non-AMES toxic	Non-AMES toxic	Non-AMES toxic
16	Carcinogens	Noncarcinogens	Noncarcinogens	Noncarcinogens