Table 2 Comparison of molecular properties among the three datasets
From: Physicochemical property space distribution among human metabolites, drugs and toxins
|  | Mean (Median) ± std. dev. | ||
|---|---|---|---|
Molecular Property | Metabolites | Drugs | Toxins |
Lipinski properties | |||
Molecular weight | 621 (701) ± 322 | 355 (309) ± 259 | 275 (239) ± 167 |
Alog P | 7 (10) ± 7 | .08 (1) ± 3.5 | 2 (2) ± 2 |
Lipinski HB acceptors | 9 (9) ± 6 | 7 (6) ± 7 | 5 (4) ± 4 |
Lipinski HB donor | 3 (3) ± 3 | 3 (3) ± 4 | 2 (1) ± 2 |
1D properties | |||
Number of atoms | 43 (51) ± 22 | 24 (21) ± 8 | 16 (14) ± 11 |
Number of carbon atoms | 34 (41) ± 18 | 16 (14) ± 12 | 12 (10) ± 9 |
Number of hydrogen atoms | 60 (72) ± 33 | 23 (19) ± 18 | 16 (12) ± 12 |
Number of nitrogen atoms | 1 (1) ± 2 | 3 (2) ± 3 | 2 (1) ± 2 |
Number of oxygen atoms | 8 (8) ± 5 | 5 (4) ± 5 | 3 (2) ± 3 |
Number of rings | 1 (0) ± 2 | 3 (2) ± 2 | 2 (2) ± 2 |
Number of ring assemblies | 1 (0) ± 1 | 2 (2) ± 1 | 1 (1) ± 1 |
Number of rotatable bonds | 27 (37) ± 20 | 6 (4) ± 7 | 3 (2) ± 4 |
Number of aromatic bonds | 1 (0) ± 4 | 8 (6) ± 7 | 6 (6) ± 6 |
Log D | 6 (9) ± 7 | 0.4 (0.9) ± 4 | 2 (1.4) ± 2.6 |
Mol. solubility | -10 (-13) ± 8 | -3 (-3) ± 3 | -3 (-2) ± 3 |
3D properties | |||
Mol. SA | 651 (788) ± 343 | 364 (316) ± 252 | 270 (233) ± 159 |
Mol. volume | 450 (548) ± 244 | 245 (214) ± 170 | 179 (153) ± 110 |
Mol. polar SA | 143 (126) ± 94 | 121 (95) ± 117 | 84 (63) ± 76 |
Mol. SA volume | 866 (1051) ± 420 | 510 (464) ± 272 | 401 (366) ± 164 |
Mol. polar sa SA | 216 (195) ± 138 | 191 (156) ± 173 | 126 (105) ± 91 |
Mol. sa SA | 1034 (1205) ± 472 | 578 (523) ± 313 | 451 (408) ± 187 |