Table 2

Summary of computational analysis

Compound	ClogP	Connolly Accessible Area	Dipole	Charge
Compound	ClogP	Connolly Accessible Area	Dipole	α-Carbon	Carbonyl C	Carbonyl O ^2-a		Nitrogen
		Å ²	Debye
Droxidopa	−1.573	357.98	8.586	−0.3317	0.4412	−0.4994^2-b	−0.5432	−0.2635
l-Dopa	−0.4986	355.09	9.862	−0.2904	0.4440	−0.4701	−0.5633	−0.2709
Carbidopa^2-c	−0.4448	383.65	3.239	−0.0055	0.3553	−0.3811	−0.3924	−0.3351
α-Methyldopa	−0.1896	372.95	9.697	−0.1990	0.4492	−0.4697	−0.5558	−0.2707
3-O-Methyldopa	−0.0524	394.53	10.645	−0.2883	0.4429	−0.4682	−0.5625	−0.2734
Tyrosine	0.0984	348.38	10.882	−0.2872	0.4420	−0.4691	−0.5635	−0.2742
Dopamine	0.2090	320.01	19.645	−0.2552				−0.2918
α-Methyltyrosine	0.4074	365.89	10.936	−0.1952	0.4473	−0.4704	−0.5579	−0.2711
Phenylalanine	0.7654	340.89	11.225	−0.2853	0.4417	−0.4700	−0.5628	−0.2755
Tyramine	0.8060	312.90	17.222	−0.2551				−0.2918
Phenylalanine methyl ester	1.006	385.02	7.209	−0.1536	0.3349	−0.2805	−0.3608	−0.2780
α-Methyl phenylalanine	1.074	358.13	10.749	−0.1951	0.4482	−0.4707	−0.5572	−0.2715
N-Methyl phenylalanine	1.521	369.57	11.510	−0.2807	0.4396	−0.4744	−0.5620	−0.2206
Gabapentin	1.642	336.33	10.446	−0.3378	0.3653	−0.5996	−0.5948	−0.3139
Melphalan	2.114	506.75	11.286	−0.2908	0.4430	−0.4719	−0.5653	−0.2696
3,3′,5′-Triiodothyronine	5.672	580.63	10.120	−0.2949	0.4461	−0.4664	−0.5545	−0.2775
Thyroxine	6.795	621.19	8.883	−0.3003	0.4466	−0.4645	−0.5534	−0.2752

The compounds are ordered according to calculated logP (ClogP).

↵2-a The second oxygen charge is the oxygen atom closer in proximity to the amino group.
↵2-b The oxygen atom interacting as a H-bond with the β-hydroxy group.
↵2-c Computed as the protonated carboxylic acid; -NH-NH2 (−0.3351 and −0.2804).