Research Article
Rational Design, Synthesis, In Vitro, and In Silico Studies of Dihydropyrimidinone Derivatives as β-Glucuronidase Inhibitors
Table 3
Calculated molecular profile for synthesized compounds 4a-i
| | Compound | Mw | cLogP | Rotatable bonds | H-bond acceptor | H-bond donor | Surface area | Hepatotoxicity | Skin sensitization |
| | 4a | 287.363 | 2.18 | 4 | 2 | 2 | 124.57 | No | No | | 4b | 332.36 | 2.09 | 5 | 4 | 2 | 139.22 | No | No | | 4c | 332.36 | 2.09 | 5 | 4 | 2 | 139.22 | No | No | | 4d | 332.36 | 2.09 | 5 | 4 | 2 | 139.22 | No | No | | 4e | 321.81 | 2.83 | 4 | 2 | 2 | 134.87 | No | No | | 4f | 366.26 | 2.95 | 4 | 2 | 2 | 138.44 | No | No | | 4g | 317.39 | 2.19 | 5 | 3 | 2 | 136.05 | Yes | No | | 4h | 303.36 | 1.89 | 4 | 3 | 3 | 129.36 | No | No | | 4i | 293.39 | 2.24 | 4 | 3 | 2 | 122.21 | No | No |
|
|
