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 |