Table 3.

Physicochemical properties of molecules

Physicochemical properties	Desloratadine	Levocetirizine	Fexofenadine	CAPE	Quercetin	Melatonin	Curcumin	Vit C
Formula	C19H19ClN2	C21H25ClN2O3	C32H39NO4	C17H16O4	C15H10O7	C13H16N2O2	C21H20O6	C6H8O6
Molecular weight g/mol	310.82	388.89	501.6	284.3	302.2	232.28	368.38	176.12
Num. heavy atoms	22	27	37	21	22	17	27	12
Num. arom. heavy atoms	12	12	18	12	16	9	12	0
Fraction Csp3	0.32	0.38	0.41	0.12	0.00	0.31	0.14	0.50
Num. rotatable bonds	0	8	10	6	1	5	8	2
Num. H-bond acceptors	2	5	5	4	7	2	6	6
Molar Refractivity	95.47	113.73	151.59	80.77	78.03	67.18	102.80	35.12
TPSA (Å2)	24.92	53.01	81.00	66.76	131.36	54.12	93.06	107.22
Log Po/w (XLOGP3)	4.50	1.70	3.01	4.15	1.54	1.59	3.20	− 1.64
Lipinski	Yes; 0 violation	Yes; 0 violation	Yes; 1 violation: MW > 500	Yes; 0 violation	Yes; 0 violation	Yes; 0 violation	Yes; 0 violation	Yes; 0 violation
Ghose	Yes	Yes	No; 3 violations: MW > 480, MR > 130, #atoms > 70	Yes	Yes	Yes	Yes	No; 2 violations: WLOGP < − 0.4, MR < 40
Veber	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes
Egan	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes
Muegge	Yes	Yes	Yes	Yes	Yes	Yes	Yes	No; 1 violation: MW < 200
Bioavailability Score	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55
Synthetic accessibility	3.21	3.19	4.12	2.64	3.23	1.73	2.97	3.47

The pink area shows the optimal range for each property (Lipophilicity: XLOGP3 between − 0.7 and + 5.0, Size: MW between 150 and 500 g/mol, polarity: TPSA between 20 and 130 Å2, solubility: log S not higher than 6, Saturation: fraction of carbons in the sp3 hybridization not less than 0.25, and Flexibility: no more than 9 rotatable bonds