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% |