Table 5. Compound 15 ADME Profile.
| comp | logPa | MWb | logSwc | tPSAd | GIe | P-gpf | Lipinskig | Veberh | 3/75i |
|---|---|---|---|---|---|---|---|---|---|
| 15 | 3.98 | 525.02 | –4.91 | 75.47 | High | No | 0 | 0 | Low |
a
Logarithm of the partition coefficient between n-octanol and water computed by the XLOGP3 method.49
b
Molecular weight.
c
LogSw represents the logarithm of compound water solubility computed by the ESOL method. LogSw predicted compound aqueous solubility values: >−10: insoluble, >−6: poorly soluble, >−4: moderately soluble, >−2: soluble, >0: high soluble.50
d
Molecular polar surface area, this parameter has been shown to correlate with human intestinal absorption (<140).51
e
GI Gastrointestinal absorption boiled egg method.52
f
P-gp P-glycoprotein substrate SVM model.53
g
Violation of the rule of five (MW < 500; logP < 5; HBD ≤ 10; HBA ≤ 5).46
h
Veber’s rule matching.47
i
3/75 rule matching (logP > 3 and topological PSA < 75 Å2).48