Skip to main content

Table 4 Occurrence of functional groups in the three datasets

From: Physicochemical property space distribution among human metabolites, drugs and toxins

Functional Group

Metabolite dataset

Drugs dataset

Toxin dataset

Alkyl halide

<0.5%

<0.5%

3.2%

Aromatic atom

17.4%

70.6%

62.3%

Benzene

10.3%

56.0%

53%

Steroid backbone

2.9%

0.6%

<0.5%

HBA Ester

56.3%

13.8%

15.4%

Pyridine

1.2%

6.4%

5.3%

Pyrimidine

3.2%

7.5%

1.9%

Enamine

3.2%

10.31%

3.41%

Primary amine

28%

14.4%

12.0%

Secondary amine

11.4%

64.0%

41.2%

Tertiary amine

44.6%

80.0%

60.0%

Quaternary Amine

15.3%

2.1%

0.5%

Primary amide

1.5%

4.5%

3.9%

Secondary amide

11.4%

31.0%

14.5%

Tertiary amide

2.8%

16.8%

9.2%

Imines

4.1%

14.0%

6.4%

Azo

0%

<0.5%

3.4%

Carbamic acid

<0.5%

3.1%

1.9%

Urea

2.5%

8.0%

6.5%

  1. Those functional groups which can discriminate between the three datasets are presented here. The complete list is in Additional File 1.