Table 2.

ADME properties of the compounds CP1 and CP2

Physiochemical properties			Water solubility				Lipophilicity
Attribute	CP1	CP2	Attribute	CP1	CP2	Attribute	CP1	CP2
Formula	C12H16O	C12H16O2	Log S (ESOL)	− 3.37	− 3.61	Log Po/w (iLOGP)	2.59	2.86
Molecular weight	176.25 g/mol	192.25 g/mol	Solubility	7.52e-02 mg/mL	4.77e-02 mg/mL	Log Po/w (XLOGP3)	3.85	4.00
Num. heavy atoms	13	14	Class	Soluble	Soluble	Log Po/w (WLOGP)	3.45	2.67
Num. arom. heavy atoms	6	6	Log S (Ali)	− 3.90	− 4.25	Log Po/w (MLOGP)	2.97	3.13
Fraction Csp3	0.42	0.43	Solubility	2.19e-02 mg/mL	1.07e-002 mg/mL	Log Po/w (SILICOS-IT)	3.58	3.08
Num. rotatable bonds	5	4	Class	Soluble	Moderately soluble	Consensus Log Po/w	3.29	3.15
Num. H-bond acceptors	1	2	Log S (SILICOS-IT)	− 4.35	− 3.70
Num. H-bond donors	0	0	Solubility	7.89e-02 mg/mL	3.80e-002 mg/mL
Molar Refractivity	55.86	57.11	Class	Moderately soluble	Soluble
TPSA	17.07 Å	26.30 Å
Pharmacokinetics			Drug likeness				Medicinal Chemistry
Attributes	CP1	CP2	Attributes	CP1	CP2	Attributes	CP1	CP2
GI absorption	High	High	Lipinski	Yes; 0 violations	Yes; 0 violations	PAINS	0 alert	0 alert
BBB permeant	Yes	Yes	Ghose	Yes	Yes	Brenk	0 alert	0 alert
P-gp substrate	No	No	Veber	Yes	Yes	Leadlikeness	No; 2 violations: MW < 200, Heteroatoms > 2	No; 2 violations: MW < 200, XLOGP > 3.5
CYP1A2 inhibitor	Yes	Yes	Egan	Yes	Yes	Synthetic accessibility	1.33	1.64
CYP2C19 inhibitor	No	No	Muegge	No; 2 violations: MW < 200, Heteroatoms > 2	No; 1 violation: MW < 200,
CYP2C9 inhibitor	No	No	Bioavailability Score	0.55	0.55
CYP2D6 inhibitor	Yes	No
CYP3A4 inhibitor	No	No
Log Kp (skin permeation)	− 4.64	− 4.63