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Beni-Suef University Journal of Basic and Applied Sciences

Table 4 Drug-likeness and ADMET profiles of the designed ligand

From: Computer aided design of novel antibiotic drug candidate against multidrug resistant strains of Salmonella typhi from pyridine-substituted coumarins

Ligand

Mw

MlogP

LogS

TPSA

NRB

HBA

HBD

Toxicity

Pharmacokinetic

Y-1

513.5

3.52

− 6.92

108.9

3

6

3

M: No

T: No

R: No

CYP450 Substrate: Yes

P-gp substrate: No

GIA: Yes

BBB:No

CiproF

331.3

1.28

− 1.32

74.57

3

5

2

M: No

T: No

R: No

CYP45 Substrate: Yes

P-gp substrate: Yes

GIA: Yes

BBB: No

  1. Mw molecular weight, TPSA topological polar surface area, NRB number of rotatable bond, HBA hydrogen bond acceptor, HBD hydrogen bond donor, M mutagenicity, T tumorigenic effect, R reproductive effect, GIA gastrointestinal absorption, P-gp P-glycoprotein, BBB blood brain barrier
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