Table I.
Absorption, distribution, metabolism and excretion prediction of nitrogenous heterocyclic compounds.
| Compound | MW (Da) | donorHB | accptHB | QPlogPo/w | QPlogS | PSA |
|---|---|---|---|---|---|---|
| N1 | 353.299 | 4.75 | 13.75 | −2.350 | −2.809 | 215.170 |
| N2 | 394.349 | 5.50 | 14.00 | −2.247 | −2.459 | 230.122 |
| N3 | 270.250 | 3.50 | 10.50 | −1.464 | −2.210 | 148.217 |
| N4 | 323.310 | 4.75 | 8.75 | −0.409 | −3.568 | 170.861 |
| N5 | 329.315 | 4.75 | 9.50 | −0.617 | −3.307 | 178.267 |
| N6 | 350.336 | 4.75 | 8.75 | 0.100 | −3.810 | 172.853 |
| N7 | 362.390 | 3.50 | 9.50 | 0.008 | −2.991 | 144.227 |
| N8 | 376.417 | 3.50 | 9.50 | 0.259 | −3.435 | 143.247 |
| N9 | 376.417 | 3.50 | 10.50 | 0.488 | −2.838 | 142.237 |
| N10 | 376.417 | 3.50 | 9.50 | 0.505 | −2.489 | 135.360 |
| N11 | 376.417 | 4.00 | 10.50 | 0.340 | −2.651 | 139.990 |
| N12 | 380.449 | 3.50 | 9.50 | 0.506 | −2.749 | 139.842 |
MW, molecular weight; donorHB, hydrogen bond donor; accptHB, hydrogen bond receptor; QPlogPo/w, lipid water partition coefficient; QPlogS, water solubility partition coefficient; PSA, polar surface area.