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. 2021 May 11;134:104483. doi: 10.1016/j.compbiomed.2021.104483

Table 6.

ADMET properties of the seven lead compounds with notable binding affinity for 3C-like protease.

Properties Compound 21 Compound 22 Compound 23 Compound 31 Compound 40 Compound 42 Compound 57
Mw (g/mol) 580.67 558.67 509.95 422.89 525.33 459.18 588.63
LogP 1.15 0.91 3.10 2.48 3.75 3.01 1.65
HBA 8 8 7 5 8 9 11
HBD 3 3 1 1 1 0 2
Solubility (Log S) −4.33 −4.19 −6.04 −5.35 −6.79 −5.75 −5.80
Lipinski Violation 1 1 1 0 1 0 2
Mutagenic No risk No risk No risk No risk No risk No risk No risk
Tumorigenic No risk No risk No risk No risk No risk No risk Medium risk
Irritant No risk No risk No risk No risk No risk No risk No risk
Reproductive effect No risk No risk No risk No risk No risk Medium risk No risk
Possible toxic fragment Image 1 Image 2

Mw - Molecular weight; LogP - Octanol/water partition coefficient; HBA - Hydrogen bond acceptor; HBD – Hydrogen bond donor.