Table 2.
Quantitative molecular property measurements of Oat3 knockout metabolites
The table summarizes the comparisons of the physiochemical descriptors for each of the nine clusters of OAT3 metabolite ligands. Metabolites were clustered based on their physiochemical descriptors into nine distinct groups (Fig. 6). The table shows the average value for several different descriptors for the metabolite ligands comprising each group (mean ± S.E.). MM indicates molecular mass; PSA is polar surface area; No. of rings is number of ring structures; No. of chiral is number of chiral centers; Complexity indicates a measure of structural complexity; logP indicates partition coefficient; logS indicates aqueous solubility.
| MM | Volume | PSA | Area | PSA/area | No. of atoms | No. of heavy atoms | No. of rings | No. of chiral | Complexity | logP | logS | Hydrogen bond | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Acceptor | Donor | |||||||||||||
| I | 171 ± 9 | 176 ± 10 | 75.1 ± 7.0 | 209 ± 13 | 0.381 ± 0.046 | 25.9 ± 1.9 | 11.8 ± 0.6 | 0.19 ± 0.10 | 0.56 ± 0.13 | 155 ± 11 | −0.069 ± 0.628 | −0.553 ± 0.408 | 3.6 ± 0.3 | 1.9 ± 0.3 |
| II | 413 ± 18 | 451 ± 16 | 98.3 ± 9.7 | 455 ± 20 | 0.215 ± 0.015 | 67.7 ± 3.0 | 29.0 ± 1.1 | 4 ± 0 | 9.86 ± 0.67 | 682 ± 38 | 3.657 ± 0.382 | −4.381 ± 0.213 | 5.0 ± 0.4 | 3.3 ± 0.5 |
| III | 433 ± 49 | 389 ± 47 | 161 ± 20 | 420 ± 44 | 0.382 ± 0.020 | 52.6 ± 5.8 | 31.0 ± 3.5 | 3.8 ± 0.5 | 5.20 ± 1.08 | 637 ± 93 | 1.180 ± 0.493 | −3.842 ± 0.690 | 9.8 ± 1.1 | 5.6 ± 0.9 |
| IV | 235 ± 36 | 213 ± 38 | 128 ± 21 | 237 ± 44 | 0.565 ± 0.087 | 29.5 ± 6.2 | 16.0 ± 2.4 | 0.75 ± 0.29 | 3.50 ± 1.37 | 292 ± 50 | −2.225 ± 1.320 | 0.392 ± 0.462 | 7.3 ± 1.1 | 3.5 ± 1.4 |
| V | 156 ± 9 | 141 ± 9 | 68.1 ± 8.1 | 163 ± 9 | 0.417 ± 0.048 | 18.6 ± 1.2 | 11.2 ± 0.6 | 1 ± 0 | 0 ± 0 | 156 ± 12 | 1.040 ± 0.441 | −0.817 ± 0.197 | 3.6 ± 0.5 | 2.0 ± 0.5 |
| VI | 201 ± 23 | 198 ± 29 | 59.6 ± 4.1 | 226 ± 36 | 0.286 ± 0.023 | 27.2 ± 4.7 | 14.7 ± 1.7 | 1.82 ± 0.01 | 0.36 ± 0.15 | 231 ± 28 | 1.783 ± 0.598 | −2.733 ± 0.589 | 2.4 ± 0.2 | 2.2 ± 0.2 |
| VII | 227 ± 17 | 182 ± 20 | 86.3 ± 4.1 | 218 ± 19 | 0.413 ± 0.029 | 24.4 ± 2.6 | 14.8 ± 1.3 | 1.55 ± 0.31 | 0.46 ± 0.37 | 304 ± 38 | 1.273 ± 0.231 | −1.975 ± 0.329 | 4.7 ± 0.2 | 1.4 ± 0.2 |
| VIII | 140 ± 0 | 133 ± 3 | 60.6 ± 5.5 | 157 ± 1 | 0.385 ± 0.053 | 18.0 ± 0 | 10.0 ± 0 | 1 ± 0 | 0 ± 0 | 133 ± 6 | −0.4 ± 0.1 | −0.343 ± 0.564 | 3.0 ± 0 | 1.5 ± 0.5 |
| IX | 323 ± 46 | 292 ± 39 | 150.3 ± 21.1 | 311 ± 43 | 0.480 ± 0.038 | 38.8 ± 4.6 | 22.5 ± 3.0 | 2.75 ± 0.25 | 3.50 ± 0.29 | 522 ± 109 | −1.650 ± 0.343 | −2.095 ± 0.253 | 7.5 ± 1.0 | 4.3 ± 0.6 |