Table 1.

Chemical features of repositioned drugs

Feature	DrugBank-F	DrugBank-A	RepurposeDB	P*
LogPa	1.58	2.104	1.54	<0.001
Logsa	−3.137	−3.492	−3.119	0.003
Molecular weight	350.632	378.692	372.178	0.065
Monoisotopic weight	350.298	378.317	371.178	0.065
PSA	101.248	90.064	104.634	0.059
Refractivity	90.552	99.505	97.138	0.017
Polarizability	34.935	38.182	37.97	0.019
Rotatable bond count	5.65	5.66	5.12	0.43
H-bond acceptor count	5.197	4.931	5.734	0.224
H-bond donor count	2.75	2.246	2.713	0.018
pKa (strongest acidic)	8.08	9.501	9.453	<0.001
pKa (strongest basic)	2.627	4.008	3.659	<0.001
Physiological charge	−0.195	0.209	0.144	<0.001
Number of rings	2.442	2.814	2.663	0.003

Note. ^aFeature computed using ALOGPS, other features computed using ChemAxon (all values presented as mean). DrugBank-F=DrugBank Full; DrugBank-A=Approved subset of DrugBank.

^*Two-way ANOVA of feature across presence in RepurposeDB and approval status.