Table 1.

Molecular configuration and drug likeliness properties of proposed ligand drug molecules for COVID-19 by SWISS ADME data.

Drug likeness properties	berberine (a)		choline (b)	β-sitosterol (c)	tetrahydropalmatine (d)	octacosanol (e)
	Physicochemical Properties
Molecular weight (gm/mol)	336.361		104.1708	414.718	355.434	410.7595
Num.H-bond acceptors	4		1	1	5	1
Num. H-bond donors	0		1	1	0	1
No of rotatable bonds	2		2	6	4	26
Molar Refractivity	94.87		30	133.23	103.99	137.87
Topological polar surface area TPSA (Å2)	40.80 Ų		2 0.23 Ų	20.23 Ų	40.16 Ų	20.23 Ų
	Lipophilicity
Log Po/w (iLOGP)	−0.00		−2.41	5.05	3.69	7.20
Log Po/w (XLOGP3)	3.62		−0.40	9.34	3.24	13.61
Log Po/w (WLOGP)	2.19		−0.32	8.02	2.52	10.14
Log Po/w (MLOGP)	2.53		−3.46	6.73	2.20	7.07
Log Po/w (SILICOS-IT)	7.24		−0.57	7.04	3.75	10.96
Concensus Log Po/w	9.80		−1.38	7.24	3.08	9.80
	Druglikeness
Lipinski	yes		yes	yes	yes	yes (1 violation)
Veber	yes		yes	yes	yes	yes (1 violation)
Ghose	yes		Partly yes (2 violation)	No	yes	No
Egan	yes		yes	yes (1 violation)	yes	yes (1 violation)
Muegge	yes		yes (1 violation)	Partly yes (2 violation)	yes	No
Bioavailability score	0.55		0.55	0.55	0.55	0.55
Synthetic accessibility (SA)	3.14		1	6.30	3.59	3.72
	Pharmacokinetics
GI absorption	High		Yes	Low	High	Low
BBB permeant	Yes		No	No	Yes	No
P-gp substrate	Yes		No	No	Yes	Yes
Log Kp (skin permeation)	−5.78 cm/s		−7.22 cm/s	−2.20 cm/s	−6.17 cm/s	0.86 cm/s
	Water Solubility
Log S (SILICOS-IT)	−5.92		−1.26	−6.19	−5.87	−10.53
Solubility (mg/mL)	4.00e − 04		5.74e + 00	2.69e − 04	4.81e − 04	1.20e − 08
Toxicity	Rat LD50: 2.7834 mol/kg		Oral rat LD50: 3400 mg/kg	Not Available	Not Available	Not Available