Table 4 Lists the characteristics of compounds I-1 and Acarbose that relate to their drug-likeness.

From: CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent

Ligand

Drug-likeness rules

Medicinal chemistry

Ligand

Lipinski

Ghose

Veber

Egan

Muegge

PAINS

Brenk

Lead likeness

I-1

Yes

1 violation; MW > 500

No

2 Violations; MW > 480,

MR > 130

No

1 Violation, TPSA > 140

No

1 Violation, TPSA > 131.6

Yes

0 alert

2 alerts

Michael_acceptor;

Thioester; cumarine

No; 2 violation:

MW > 350; Rotors > 7

Acarbose

No

3 violation; MW > 500

NorO > 10,

NHorOH > 5

No

4 Violations; MW > 480,

MR > 130

Atoms > 70

WLOGP<-0.4

No

2 Violation, TPSA > 140

Rotors > 10

No

1 Violation, TPSA > 131.6

No

5 Violations; MW > 600,

WLOGP3<-2

TPSA > 150

H-acc > 10

H-don > 5

0 alert

2 alerts

Aldehyde, isolated_alkene

No; 2 violation:

MW > 350; Rotors > 7

  1. Some studied chemical complies well with the bioavailability score, which is 0.55. There were no pan assay interference compounds (PAINS) alarms, indicating an excellent pharmacokinetic profile for the lead Molecules.