Table 2.

Comparative analysis of putative 'rule-breakers' as judged by selected physicochemical properties.

Descriptor	Sample size	Solubility µM*	Molecular weight	Aromatic fraction	LogP	LogD	H-bond donor	H-bond acceptor	P.S.A.
A.F. > 0.7 Low Solubility	1574	1.41	307.72	0.78	3.86	3.59	1.05	4.21	66.83
A.F. > 0.7 High Solubility	422	162.59	267.61	0.77	2.31	0.77	1.19	3.74	61.81
A.F. < 0.2 Low Solubility	20	1.88	305.2	0.04	2.38	1.69	1.35	5.4	87.5
A.F. < 0.2 High Solubility	317	166.7	245.63	0.01	1.05	−0.69	1.48	4.38	67.29
H.B.D. > 5.0 Low Solubility	4	1.07	358.98	0.73	2.41	2.36	5	7.25	137.2
H.B.D. > 5.0 High Solubility	41	166.62	296.11	0.35	0.61	−1.67	5.56	7.73	140.5
H.B.D. < 1.0 Low Solubility	4006	1.55	318.43	0.6	3.71	3.45	0.63	4.44	68.05
H.B.D. < 1.0 High Solubility	3650	157.91	290.11	0.44	2.16	1.06	0.72	4.46	64.89
H.B.A. > 10.0 Low Solubility	39	1.42	379.06	0.52	2.76	2.41	2.31	10.23	143.9
H.B.A. > 10.0 High Solubility	42	155.39	404.7	0.41	1.99	−1.27	3.29	10.52	164.7
H.B.A. < 1.0 Low Solubility	36	2.25	247.36	0.68	4.34	4.14	0.25	1	23.65
H.B.A. < 1.0 High Solubility	64	189.94	222.41	0.49	2.02	0.79	0.55	1	15.97
LogP > 5.5 Low Solubility	176	1.4	343.63	0.59	5.98	5.05	0.79	3.98	65.67
LogP > 5.5 High Solubility	25	151.16	349.51	0.49	5.89	2.41	1.4	5.08	90.1
LogP < −0.5 Low Solubility	3	2.27	248.04	0.41	−1.31	−2.14	1.33	5.33	79.24
LogP < −0.5 High Solubility	246	177.95	239.47	0.39	−1.54	−3.49	1.64	4.72	68.35
P.S.A. > 115 Low Solubility	379	1.43	350.84	0.54	3.06	2.58	1.87	7.35	129.7
P.S.A. > 115 High Solubility	619	151.56	335.06	0.43	1.75	−1.16	2.32	7.16	132.9
P.S.A. < 41 Low Solubility	562	1.82	296.08	0.63	4.21	4.13	0.45	2.71	30.75
P.S.A. < 41 High Solubility	796	175.43	257.22	0.45	2.25	1.25	0.52	2.71	28.39

^*Values are listed as the mean. A.F. = aromatic fraction, H.B.D. = hydrogen bond donor, H.B.A. = hydrogen bond acceptor, P.S.A. = polar surface area (1.0 × 10⁻²⁰ m²).