Table 3.
In silico ADME properties of tested depsidone derivatives.
| Molecule | mol_MW | # Stars | # rtvFG | CNS | SASA | donorHB | accptHB | QPlogPo/w | QPlogHERG | QPPCaco | QPlogBB | # Metab | QPlogKhsa | Percent Human Oral Absorption |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Recommended Range | (130–725) | (0.0–5.0) | (0–2) | (−2 Inactive) (+2 Active) | (300–1000) | (0–6) | (2.0–20.0) | (−2–6.5) | Concern Below −5 | <25 Poor, >500 Great | (−3–1.2) | (1–8) | (−1.5–1.5) | (<25% Poor; >80% High) |
| Acarbose | 807.753 | 15 | 4 | −2 | 992.409 | 17 | 40.6 | −9.2 | −5.826 | 0.012 | −6.846 | 17 | −3.359 | 0 |
| 2 | 480.381 | 5 | 1 | −2 | 683.765 | 8 | 14.5 | −2.0 | −5.313 | 1.608 | −4.141 | 9 | −1.036 | 0 |
| 5 | 494.408 | 5 | 1 | −2 | 711.037 | 7 | 14.5 | −1.4 | −5.427 | 2.135 | −4.066 | 9 | −0.934 | 0 |
| 3 | 480.381 | 5 | 1 | −2 | 706.734 | 8 | 14.5 | −2.0 | −5.561 | 1.002 | −4.503 | 9 | −1.033 | 0 |
| 4 | 578.526 | 8 | 2 | −2 | 887.136 | 7 | 14.8 | 0.3 | −6.362 | 3.315 | −4.673 | 9 | −0.656 | 0 |
| 6 | 494.408 | 5 | 1 | −2 | 719.054 | 7 | 14.5 | −1.3 | −5.397 | 2.744 | −3.978 | 9 | −0.917 | 1.3 |
| 1 | 642.526 | 8 | 2 | −2 | 813.947 | 9 | 16.3 | −1.1 | −5.482 | 0.318 | −5.127 | 10 | −0.79 | 0 |
| Myricetin | 318.239 | 0 | 0 | −2 | 517.206 | 5 | 6 | −0.3 | −4.756 | 7.701 | −2.778 | 6 | −0.496 | 28.1 |
| 7 | 510.407 | 5 | 1 | −2 | 735.455 | 8 | 15.25 | −1.7 | −5.474 | 1.863 | −4.3 | 10 | −1.043 | 0 |
| 8 | 332.266 | 0 | 0 | −2 | 543.866 | 4 | 6 | 0.7 | −4.906 | 33.094 | −2.215 | 6 | −0.317 | 58.0 |
| 9 | 508.435 | 4 | 1 | −2 | 737.814 | 6 | 14.5 | −0.6 | −5.321 | 6.203 | −3.595 | 9 | −0.805 | 0 |
| 12 | 376.319 | 0 | 0 | −2 | 643.535 | 3 | 6.75 | 1.9 | −5.595 | 105.079 | −2.005 | 7 | −0.038 | 74.3 |
| 11 | 346.293 | 0 | 0 | −2 | 570.127 | 3 | 6 | 1.5 | −4.962 | 89.029 | −1.826 | 6 | −0.133 | 70.4 |
| 10 | 316.267 | 0 | 0 | −2 | 521.456 | 3 | 5.25 | 1.1 | −4.725 | 59.31 | −1.826 | 5 | −0.182 | 65.2 |
Abbreviations: molecular weight (mol_MW), drug-likeness (# Stars), total solvent-accessible surface area (SASA), number of hydrogen bond donors and acceptors (donorHB and acceptHB), predicted octanol/water partitioning (QPlogPo/w), estimated binding to human serum albumin (QPlogKhsa), number of possible metabolites (# Metab), predicted blood/brain partitioning (QPlogBB), percentage of human oral absorption, predicted IC50 for inhibiting HERG-K+ channels (QPogHERG), predicted apparent Caco-2 cell permeability in nm/sec for gut–blood barrier (QPPCaco), central nervous system activity (CNS), number of reactive functional groups present (# rtvFG), and percent human oral absorption.