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