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Egyptian Journal of Medical Human Genetics

Table 1 Pharmacophore properties of selected compounds based on Lipinski Rule of 5 and Veber’s Rule

From: In-silico characterization of phytochemicals identified from Vitex negundo (L) extract as potential therapy for Wnt-signaling proteins

Chemicals

miLogP

TPSA

N atoms

MW

H-acceptor

H-donor

Nrotb

Vol

Casticin

2.4

103.6

27

374.35

8

2

5

318.21

Isoorientin

− 0.42

197.3

32

448.38

11

8

3

363.22

Luteolin

1.99

107.2

21

286.24

6

4

1

232.07

4-Hydroxybenzoic acid

0.8

57.53

10

138.12

3

2

1

119.06

Chryophanol

2.69

74.6

19

254.24

4

2

0

215.17

Silibinin

2.13

155.1

35

482.44

10

5

4

400.86

Capecitabine

0.47

120.6

25

359.35

9

3

7

311.36

5-flurouracil

− 0.84

58.2

9

130.08

4

2

0

96.91

Irinotecan

3.56

112.5

43

586.69

10

1

5

530.67

  1. miLogP (Octanol–water dissolution) < 5, Topological polar surface area (TPSA) 30–130, Number of Atoms (Natoms) < 80, molecular weight (MW) > 180–500 kDa, hydrogen bond acceptor (nON) > 1–10; hydrogen bond donor (nOHNH) > 1–5, Number of Rotatable Bonds (Nrotb) > 1–12; Volume (Vol) > 180–500
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