Table 3 ADMET properties of α-bergamotene, β-bisabolene, and Caryophyllene oxide relative to Remdesivir
ADMET properties | α-bergamotene | β-bisabolene | Caryophyllene oxide | Remdesivir |
|---|---|---|---|---|
Molecular weight | 204.36 | 204.36 | 220.36 | 602.56 |
WlogP | 4.7 | 5.0 | 3.9 | 2.2 |
H-bond acceptor | 0 | 0 | 1 | 13 |
H-bond donor | 0 | 0 | 0 | 4 |
Rotatable bonds | 3 | 3 | 0 | 13 |
Blood–brain barrier | + | + | + | + |
Carcinogenicity (binary) | − | − | − | − |
Human intestinal absorption | + | + | + | + |
Acute oral toxicity | 2.32 | 2.05 | 2.24 | 3.43 |
Water solubility | − 4.97 | − 4.89 | − 3.45 | − 4.12 |