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