Table 4.
Compounds Codes | Molecular Weight | HB Donor | HB Acceptor | Log Po/w (WLOGP) | Log S (SILICO S-IT) | BBB Permeant | GI Absorption | Rule of Five (ROF) |
---|---|---|---|---|---|---|---|---|
Imidazole Derivatives as Anti-Cancer | ||||||||
C1 | 360.84 g/mol | 2 | 3 | 4.18 | −6.12 Poorly soluble |
Yes | High | Yes; 0 violation |
C2 | 739.04 g/mol | 2 | 5 | 7.36 | −12.75 Insoluble |
No | Low | Yes; 1 violation: MW>500 |
C3 | 388.43 g/mol | 4 | 5 | 2.28 | −6.84 Poorly soluble |
No | High | Yes; 0 violation |
C4 | 372.93 g/mol | 1 | 2 | 6.39 | −8.42 Poorly soluble |
No | High | Yes; 0 violation |
C5 | 269.17 g/mol | 0 | 1 | 4.77 | −4.86 Moderately soluble |
Yes | High | Yes; 0 violation |
C6 | 366.60 g/mol | 2 | 3 | 3.23 | −6.46 Poorly soluble |
Yes | High | Yes; 0 violation |
C7 | 447.28 g/mol | 0 | 5 | 3.75 | −5.97 Moderately soluble |
Yes | High | Yes; 0 violation |
C8 | 408.27 g/mol | 0 | 5 | 4.32 | −6.59 Poorly soluble |
No | High | Yes; 0 violation |
C9 | 294.31 g/mol | 4 | 6 | −1.48 | −2.02 Soluble |
No | Low | Yes; 0 violation |
C10 | 490.60 g/mol | 0 | 2 | 7.50 | −12.48 Insoluble |
No | Low | Yes; 0 violation |
C11 | 365.22 g/mol | 1 | 3 | 5.63 | −9.22 Poorly soluble |
Yes | High | Yes; 0 violation |
C12 | 460.53 g/mol | 2 | 6 | 2.44 | −7.50 Poorly soluble |
No | High | Yes; 0 violation |
C13 | 607.65 g/mol | 3 | 9 | 8.66 | −12.88 insoluble |
No | Low | Yes; 1 violation: MW>500 |
C14 | 586.66 g/mol | 2 | 6 | 5.87 | −10.64 insoluble |
No | Low | No; 1 violation: MW>500 |
C15 | 437.66 g/mol | 2 | 2 | 7.84 | −10.19 Insoluble |
No | Low | Yes; 0 violation |
C16 | 390.39 g/mol | 1 | 5 | 2.50 | −5.09 Moderately soluble |
No | High | Yes; 0 violation |
C17 | 365.81 g/mol | 1 | 2 | 3.13 | −6.33 Poorly soluble |
Yes | High | Yes; 0 violation |