Table 3.

Physicochemical properties of target compound CP derivative.

CP derivative	Physicochemical Properties of CP Derivative
	Heavy atoms	Aromatic heavy atoms	Fraction Csp3	Rotatable bonds	HBAs	HBDs	MR	TPSA
	44	22	0.21	9	6	2	174.38	111.95
	Lipophilicity Parameters of CP Derivative
	iLOGP	XLOGP3	WLOGP	MLOGP	Silicos-IT Log P	Consensus Log P
	3.18	4.91	5.37	3.51	4.79	4.35
	Water Solubility Parameters of CP Derivative
	ESOL Solubility (mg/mL)	ESOL Class	Ali Solubility (mg/mL)	Ali Class	Silicos-IT Solubility (mg/mL)	Silicos-IT class
	1.85 × 10−4	Poorly Soluble	6.19 × 10−5	Poorly Soluble	4.04 × 10−6	Poorly Soluble
	Pharmacokinetics of CP Derivative
	GI absorption	BBB permeant	Pgp substrate	CYP1A2 inhibitor	CYP1A4 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	log Kp (cm/s)
	low	no	no	no	no	yes	no	−6.57
	Drug Likeness Parameters of CP Derivative.
	Lipinski violations	Ghose violations	Veber violations	Egan violations	Muegge violations	Bioavailability Score
	1	3	0	0	1	0.56