Table 4 ADME analysis of compounds with high binding affinity to the protein’s target.

From: Antimicrobial potential of Hippocratea Indica Willd. Acetone Leaf fractions against Salmonella Typhi: an in vitro and in silico study

Compounds

MW

LV

GV

VV

EV

MV

BS

PA

LLV

β-Sitosterol

414.71

1

3

0

1

2

0.55

0

2

1,8-Dioxacyclohexadecane-2,10-dione, 5,6:12,13-diepoxy-8,16-dimethyl-

312.36

0

0

0

0

0

0.55

0

0

2 H-Isoquinolin-1-one, 3-(4-acetylphenylamino)-

278.31

0

0

0

0

0

0.55

0

0

Pentacene

278.35

1

1

0

1

2

0.55

0

1

D-erythro-Pentose, 2-deoxy-

134.13

0

4

0

0

2

0.55

0

1

Benzen-d5-amine

93.13

0

3

0

0

2

0.55

0

1

Benzene, 1-fluoro-2-(2-methoxyethenyl)-, (Z)-

152.17

0

1

0

0

2

0.55

0

1

Phenol, 4-nitroso

123.11

0

3

0

0

1

0.55

0

1

Ciprofloxacin

331.34

0

0

0

0

0

0.55

0

0

  1. MW = molecular weight, LV = number of Lipinski violations, GV = number of Ghose violations, VV = number of Veber violations, EV = number of Egan violations, MV = number of Muegge violations, BS = Bioavailability Score, PA = PAINS #alerts, LLV = number of Lead-likeness violations.
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