Table 6 ADME and drug likeness of the compounds 5b, 5d, 5f and 5h
ADME parameter | Compounds | |||
|---|---|---|---|---|
5b | 5d | 5f | 5 h | |
Num. heavy atoms | 23 | 23 | 24 | 23 |
Fraction Csp3 | 00 | 00 | 00 | 0.03 |
Num. rotatable bonds | 2 | 2 | 2 | 2 |
Num. H-bond acceptors | 4 | 5 | 4 | 4 |
Num. H-bond donors | 1 | 1 | 1 | 1 |
Molar Refractivity | 94.71 | 86.96 | 97.03 | 91.97 |
TPSA | 114.08 Å2 | 114.08 Å2 | 114.08 Å2 | 114.08 Å2 |
Consensus Log Po/w | 3.32 | 2.91 | 3.76 | 2.93 |
Log S (ESOL) | -5.47 | -4.72 | -5.74 | -4.86 |
GI absorption | High | High | Low | High |
BBB permeant | No | No | No | No |
P-gp substrate | No | No | No | No |
CYP1A2 inhibitor | Yes | Yes | Yes | Yes |
CYP2C19 inhibitor | Yes | Yes | Yes | Yes |
CYP2C9 inhibitor | Yes | Yes | Yes | Yes |
CYP2D6 inhibitor | No | No | No | No |
CYP3A4 inhibitor | No | No | No | Yes |
Lipinski | Yes | Yes | Yes | Yes |
Ghose | Yes | Yes | Yes | Yes |
Veber | Yes | Yes | Yes | Yes |
Egan | No | No | Yes | Yes |
Muegge | No | No | Yes | Yes |
Bioavailability Score | 0.55 | 0.55 | 0.55 | 0.55 |