Selected partitioning properties of DMXBA and its metabolites (standard errors are included)
| Compound | Poctanol/water | Brain:Blood Concentration Ratio | Plasma Binding | ||
|---|---|---|---|---|---|
| Predicteda | Experimentalb | Predictedc | Experimental | ||
| % Free | |||||
| DMXBA | 1820 | 3810 ± 740 | 0.62 | 3.45 ± 0.57 | 4.1 ± 0.6 |
| 4-OH-MBA | 616 | 246 ± 15 | 0.38 | 0.28 ± 0.03 | 17 ± 0.7 |
| 2-OH-MBA | 616 | 75 ± 42 | 0.27 | 0.08 ± 0.01 | 7.2 ± 0.5 |
| 2,4-DiOH-BA | 209 | 30 ± 14 | 0.16 | <0.05 | 40 ± 4.5 |
↵ a 1-Octanol/water partition coefficient, predicted by a group-fragment method (Viswanadhan et al., 1989)
↵ b Experimental 1-octanol/water partition coefficient determined at pH 7.40 and then corrected for percentage ionization
↵ c Predicted from AM1 geometry-optimized structure (Brewster et al., 1996)