Table 3 Numerous physicochemical, ADMET, drug-likeness, and pharmacological properties of the compound BPU, estimated and predicted via the SwissADME server.
Property | Estimate/Prediction |
|---|---|
Formula | C13H10BrF3N4O |
MW | 375.14 |
#Heavy atoms | 22 |
#Aromatic heavy atoms | 12 |
#Rotatable bonds | 5 |
#H-bond acceptors | 6 |
#H-bond donors | 1 |
MR (molar refractivity) | 76.72 |
TPSA (Å2) | 72.11 |
Consensus Log Po/w | 2.72 |
Ali class | Soluble |
Log S (SILICOS-IT) | − 5.18 |
SILICOS-IT class | Moderately soluble |
Log Kp (skin permeation; cm/s) | − 6.95 |
Lipinski #violations | 0 |
Bioavailability score | 0.55 |
GPCR (G protein-coupled receptor) ligand | 0.31 |
Ion channel modulator | 0.46 |
Kinase inhibitor | 0.71 |
Nuclear receptor ligand | 0.12 |
Protease inhibitor | 0.19 |
Enzyme inhibitor | 0.34 |
