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. 2021 Sep 16;6(38):24981–25001. doi: 10.1021/acsomega.1c04016

Table 4. Predicted Drug-Likeness and ADMET Properties for Compounds 8b, 8c, and Standard Drugs Fluconazole (FLC), Ravuconazole (RAV), and Itraconazole (ITR).

cmpd drug-likenessa HIAb bioavailability scorecC PPBd hERG inhibitione CYP3A4 substratee carcinogenicitye water solubilitycC
8b yes 91.8 0.55 98.9 medium risk weakly negative moderately soluble
8c yes 92.95 0.55 99.9 medium risk substrate negative moderately soluble
FLC yes 95.7 0.55 55.15 medium risk substrate negative soluble
RAV yes 95.58 0.55 91.44 medium risk substrate negative moderately soluble
ITR no 96.6 0.17 95.3 medium risk substrate negative poorly soluble
a

Lipinski’s rule of 5: MW < 500 Dalton, Log P < 5, hydrogen-bond donors < 5, hydrogen-bond acceptors < 10, rotatable bonds < 10.

b

Human intestinal absorption (%), calculated by PreADMET.

cC

alculated by SwissADME.

d

Plasma protein binding, calculated by PreADMET.

e

Calculated by PreADMET.