Table 3.
Drug likeliness properties of the stilbenolignan analogues by some web tools.a,b,c
| Drug likeness properties | Lehmbachol D | Maackolin | Gnetucleistol | Gnetifolin F | Gnetofuran A | Aiphanol |
|---|---|---|---|---|---|---|
| Bioavailability and drug-scorea | ||||||
| Molecular weight g/mol | 466.0 | 452.0 | 436.0 | 466.0 | 436.0 | 452.0 |
| cLogP | 3.17 | 2.90 | 4.18 | 3.17 | 4.18 | 3.58 |
| Solubility | −3.55 | −3.23 | −4.22 | −3.55 | −4.22 | −4.05 |
| TPSA | 117.8 | 128.8 | 108.6 | 117.8 | 108.6 | 117.8 |
| Druglikeness | 1.97 | 2.50 | −0.55 | −4.81 | −0.55 | −0.49 |
| Drug-score | 0.77 | 0.77 | 0.77 | 0.77 | 0.77 | 0.77 |
| Toxicity risksa | ||||||
| Mutagenic | nt | nt | nt | nt | nt | nt |
| Tumorigenic | nt | nt | nt | nt | nt | nt |
| Irritant | nt | nt | nt | nt | nt | nt |
| Reproductive effective | nt | nt | ht | nt | ht | ht |
| Druglikenessb | ||||||
| GPCR ligand | 0.20 | 0.21 | 0.29 | 0.19 | 0.29 | 0.14 |
| Ion channel modulator | −0.07 | −0.07 | −0.11 | −0.08 | −0.11 | −0.02 |
| Kinase inhibitor | −0.08 | −0.09 | −0.05 | −0.10 | −0.05 | −0.13 |
| Nuclear receptor ligand | 0.13 | 0.13 | 0.08 | 0.12 | 0.08 | 0.22 |
| Protease inhibitors | −0.02 | −0.02 | −0.16 | −0.01 | −0.16 | 0.02 |
| Enzyme inhibitor | 0.08 | 0.08 | 0.35 | 0.07 | 0.35 | 0.23 |
| Pharmacokineticsc | ||||||
| Ames_test | – | Non-mutagen | – | Non-mutagen | Non-mutagen | – |
| Carcino_Rat | – | Negative | – | Negative | Negative | – |
| BBB permeant | – | no | – | no | no | – |
| GI absorption | – | high | – | high | high | – |
| P-gp | – | yes | – | no | yes | – |
| Inhibition Constant nM) | – | 7.26 | – | 6.73 | 6.75 | – |
| 1A2 | – | no | – | no | no | – |
| 2C19 | – | no | – | no | no | – |
| 2C9 | – | no | – | no | yes | – |
| 2D6 | – | no | – | no | yes | – |
| 3A4 | – | no | – | yes | yes | – |
nt = not toxic; ht = high toxic; GI:Gastrointestinal absorption; BBB: Blood brain barrier; P-gp:Permeability Glycoprotein; CYP: Cytochrome P450; a = Osiris; b = Molinspiration; c = SwissAdme.