Table 1.
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.