Table 1 Statistics of the molecular descriptors of molecules in the AICD and FDA-approved drugs in DrugBank.

From: AICD: an integrated anti-inflammatory compounds database for drug discovery

Descriptor

Molecules in the AICD

Approved drugs

Mean

Median

Min

Max

Mean

Median

Min

Max

AlogP

3.36 ± 2.44

3.388

−27.50

26.68

1.665 ± 3.66

2.119

−69.0

20.1

MW

447.8 ± 246.2

421.8

68.1

5511.7

377.3 ± 364.6

320.8

4.0

7177

NRB

6.588 ± 5.96

6

0

166

6.3 ± 10.58

5

0

182

NR

3.88 ± 1.4

4

0

17

2.6 ± 2.2

2

0

46

NAR

2.690 ± 1.20

3

0

11

1.35 ± 1.25

1

0

8

NHA

5.372 ± 4.05

5

0

98

6.597 ± 9.6

5

0

191

NHD

2.230 ± 3.51

2

0

67

2.746 ± 5.7

2

0

116

MV

288.7 ± 150.1

271.0

42.5

3194.7

246.1 ± 228.2

218.1

2.7

4225.1

MSA

422.3 ± 242.3

395.5

75.98

5340.2

363.3 ± 349.4

313.0

12.6

6351

MPSA

101.5 ± 105.9

90.4

0

2578.6

104.1 ± 161.1

74.59

0

3227

MFPSA

0.236 ± 0.088

0.226

0

1.0

0.304 ± 0.22

0.25

0

1

MSASA

672.7 ± 307.0

638.6

224.9

6792.3

579.7 ± 431.5

524.3

138.0

7761

MPSASA

155.3 ± 165.2

136.0

0

3793.8

164.2 ± 243.8

124.1

0

4587

MFPSASA

0.225 ± 0.094

0.211

0

0.90

0.275 ± 0.183

0.239

0

0.895

MSAV

595.8 ± 267.4

566.7

198.1

6021.7

510.7 ± 376.0

462.9

124.4

7001.4

  1. The descriptors of 79781 molecules in the AICD and 2144 FDA-approved small molecule drugs in DrugBank were calculated by Discovery Studio. MW: Molecular Weight; NRB: Number of Rotatable Bonds; NR: Number of Rings; NAR: Number of Aromatic Rings; NHA: Number of Hydrogen Bond Acceptors; NHD: Number of Hydrogen Bond Donors; MV: Molecular Volume; MSA: Molecular Surface Area; MPSA: Molecular Polar Surface Area; MFPSA: Molecular Fractional Polar Surface Area; MSASA: Molecular SASA; MPSASA: Molecular Polar SASA; MFPSASA: Molecular Fractional Polar SASA; MSAV: Molecular SAVol.
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