Table 2.

SwissADME and physicochemical properties of camphorquinone.

Molecule	Structure	Bioavailability Radar (For Drug-Likeness)
	Name	Camphorquinone
	Canonical SMILES	CC1(C2CCC1(C(=O)C2=O)C)C
Physicochemical Properties	Formula	C10H14O2
	Molecular weight	166.22 g/mol
	Number of heavy atoms	12
	Number of aromatic heavy atoms	0
	Fraction Csp3	0.8
	Number of rotatable bonds	0
	Number of H-bond acceptors	2
	Number of H-bond donors	0
	Molar Refractivity	45.84
	Topological polar surface area (TPSA)	34.14 Å2
Lipophilicity	Log Po/w (iLOGP)	1.55
	Log Po/w (XLOGP3)	1.52
	Log Po/w (WLOGP)	1.58
	Log Po/w (MLOGP)	1.27
	Log Po/w (SILICOS-IT)	2.53
	Consensus Log Po/w	1.69
Water Solubility	Log S (ESOL)	−1.83 (Very soluble)
	Log S (Ali)	−1.85 (Very soluble)
	Log S (SILICOS-IT)	−2.50 (Soluble)
Pharmacokinetics	GI absorption	High
	BBB permeant	Yes
	P-gp substrate	No
	CYP1A2 inhibitor	No
	CYP2C19 inhibitor	No
	CYP2C9 inhibitor	No
	CYP2D6 inhibitor	No
	CYP3A4 inhibitor	No
	Log Kp (skin permeation)	−6.23 cm/s
Drug-likeness	Lipinski	Yes; 0 violation
	Ghose	Yes
	Veber	Yes
	Egan	Yes
	Muegge	No. 1 violation: MW < 200
	Bioavailability Score	0.55
Medicinal Chemistry	PAINS	1 alert: imine_one_A
	Brenk	1 alert: diketo_group
	Lead-likeness	No. 1 violation: MW < 250
	Synthetic accessibility	3.37