TABLE 3.
ADMET analysis for determining the drug likeliness and lead likeliness properties of compounds 5j, 5l, 5m, 7k, and 7i against urease.
| Compound | 5j | 5l | 5m | 7k | 7i |
|---|---|---|---|---|---|
| Formula | C19H21N5O3S2 | C14H13 CN2OS | C19H21N5O4S2 | C25H25N5O3S2 | C24H22N6O5S2 |
| Molecular weight (g/mol) | 431.53 | 292.78 | 447.53 | 507.63 | 538.60 |
| Molar refractivity (m3mol-1) | 128.31 | 80.27 | 129.83 | 151.68 | 157.03 |
| TPSA (Å2) | 151.68 | 69.70 | 160.91 | 151.68 | 197.50 |
| Consensus log P o/w |
2.12 | 3.73 | 1.78 | 3.43 | 2.58 |
| Class | Moderately soluble | Moderately soluble | Moderately soluble | Moderately soluble | Moderately soluble |
| GI absorption | Low | High | Low | Low | Low |
| BBB permeant | No | Yes | No | No | No |
| P-gp substrate | No | No | No | No | No |
| CYP1A2 inhibitor | No | Yes | Yes | Yes | Yes |
| CYP2C19 inhibitor | Yes | Yes | Yes | Yes | Yes |
| CYP2C9 inhibitor | No | Yes | Yes | Yes | Yes |
| CYP2D6 inhibitor | Yes | No | Yes | Yes | No |
| CYP3A4 inhibitor | Yes | No | Yes | Yes | Yes |
| Log Kp (skin permeation) (cm/s) | −6.65 | −5.17 | −7.02 | −6.10 | −6.67 |
| Lipinski | Yes; 0 violation | Yes; 0 violation | Yes; 1 violation | Yes; 1 violation | No, 2 violations |
| Lead likeness | No | No; 1 violation | No; 2 violations | No; 3 violations | No, 3 violations |
| Bioavailability score | 0.55 | 0.55 | 0.55 | 0.55 | 0.17 |
| PAINS | 0 alert | 0 alert | 0 alert | 0 alert | 0 alert |
| Synthetic accessibility | 3.43 | 2.86 | 3.44 | 3.73 | 3.70 |