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Table 2 Molecular descriptors value for the SAHA and TSA

From: Identification of a better Homo sapiens Class II HDAC inhibitor through binding energy calculations and descriptor analysis

Descriptors

SAHA

TSA

LogP

2.47

2.68

Solubility

-3.33

-3.26

Molecular weight

264.32

302.37

TPSA

78.424

69.635

n Atoms

19

22

n ON

5

5

n OHNH

3

2

n Violations

0

0

N Rotatable bonds

8

6

Volume

255.644

293.12

Drug score

0.35

0.37

Drug likeness

-8.87

1.24

Mutagenic

yellow

yellow

Tumorigenic

green

red

Irritant

green

green

Reproductive Effective

green

green

  1. The molecular descriptor values were determined for selected Homo sapiens Class II HDACs inhibitor as a drug candidate.
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BMC Bioinformatics

ISSN: 1471-2105

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