Skip to main content

Table 3 ADMET properties of α-bergamotene, β-bisabolene, and Caryophyllene oxide relative to Remdesivir

From: In silico identification of compounds from Nigella sativa seed oil as potential inhibitors of SARS-CoV-2 targets

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