Table 6: Bioactivity and ADME toxicity.
| Physical properties | Value of character |
| Formula | C18H25CuN4O4 |
| Molecular weight | 424.96 g/mol |
| Num. heavy atoms | 27 |
| Num. arom. heavy atoms | 12 |
| Fraction Csp3 | 0.22 |
| Num. rotatable bonds | 7 |
| Num. H-bond acceptors | 5 |
| Num. H-bond donors | 4 |
| Molar refractivity | 101.11 |
| TPSA | 121.69 Å2 |
| Lipophilicity | |
| Log Po/w (iLOGP) | 0.00 |
| Log Po/w (XLOGP3) | 2.72 |
| Log Po/w (WLOGP) | 2.49 |
| Log Po/w (MLOGP) | 0.44 |
| Log Po/w (SILICOS-IT) | −0.85 |
| Consensus log Po/w | 0.96 |
| Water solubility | |
| Log S (ESOL) | −4.06 |
| Solubility | 3.74e-02 mg/mL; 8.81e-05 mol/L |
| Class | Moderately soluble |
| Log S (Ali) | −4.93 |
| Solubility | 5.00e-03 mg/mL; 1.18e-05 mol/L |
| Class | Moderately soluble |
| Log S (SILICOS-IT) | −4.80 |
| Solubility | 6.69e-03 mg/mL; 1.57e-05 mol/L |
| Class | Moderately soluble |
| Pharmacokinetics | |
| GI absorption | High |
| BBB permeant | No |
| P-gp substrate | Yes |
| CYP1A2 inhibitor | No |
| CYP2C19 inhibitor | No |
| CYP2C9 inhibitor | No |
| CYP2D6 inhibitor | Yes |
| CYP3A4 inhibitor | Yes |
| Log Kp (skin permeation) (5) | −6.96 cm/s |
| Druglikeness | |
| Lipinski (6) | Yes; 0 violation |
| Ghose (7) | Yes |
| Veber (8) | Yes |
| Egan (9) | Yes |
| Muegge (10) | Yes |
| Bioavailability score (11) | 0.55 |
| Medicinal chemistry | |
| PAINS (12) | 0 alert |
| Brenk (13) | 2 alerts: hydrazine, imine_1 |
| Leadlikeness (14) | No; 1 violation: MW > 350 |
| Synthetic accessibility | 3.74 |