Table 1.
Physicochemical properties and rule-based estimators of the permeability for the intermediate metabolites of the tryptophan biosynthetic pathway.
| Metabolite | MW | ALogP | TPSA | 1PR | 3PR | |
|---|---|---|---|---|---|---|
| 1 | Chorismate | 224.17 | 1.5 | 109.72 | MH | H |
| 2 | Anthranilate | 136.13 | 1.9 | 66.15 | MH | H |
| 3 | N-(5-phosphoribosyl)-anthranilate | 346.21 | −0.7 | 174.27 | ML | ML |
| 4 | 1-(o-carboxyphenylamino)-1-deoxyribulose-5-P | 349.05 | −0.8 | 182.11 | ML | ML |
| 5 | (1S,2R)-1-C-(indol-3-yl) glycerol 3-phosphate | 285.193 | −1.4 | 128.67 | ML | MH |
| 6 | Indole | 117.15 | 2.1 | 15.79 | H | H |
| 7 | L-tryptophan | 204.228 | −0.4 | 78.98 | MH | ML |
For each metabolite the molecular weight, an octanol/water log ratio estimator (AlogP), the topological polar surface area (TPSA), and two rule-based classifiers (1PR and 3PR) are shown (See Estimation of Metabolites Permeability in Material and Methods Section for details). High (H); medium high (MH); medium low (ML).