Common name
bicyclo[4.2.0]octa-1,3,5-triene
IUPAC name
bicyclo[4.2.0]octa-1,3,5-triene
SMILES
C1Cc2c1cccc2
Common name
bicyclo[4.2.0]octa-1,3,5-triene
IUPAC name
bicyclo[4.2.0]octa-1,3,5-triene
SMILES
C1Cc2c1cccc2
INCHI
InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2
FORMULA
C8H8
Common name
bicyclo[4.2.0]octa-1,3,5-triene
IUPAC name
bicyclo[4.2.0]octa-1,3,5-triene
Molecular weight
104.149
clogP
2.997
clogS
-2.270
Frequency
0.0003
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01666 | Ivabradine |
|
Cardiovascular Agents; Cardiovascular System; Cardiac Therapy; CYP3A4 Inhibitors; | Ivabradine's indication by the FDA is to reduce the risk of hospitalization for worsening heart failure in patients with stable, symptomatic chronic heart failure with left ventricular ejection fraction |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 184l_ligand.mol2 | 184l | 0.777778 | -7.92 | c1(ccccc1)CC(C)C | 11 |
| 4w55_ligand.mol2 | 4w55 | 0.777778 | -7.78 | CCCc1ccccc1 | 10 |
| 2p1c_ligand_3_83.mol2 | 2p1c | 0.777778 | -7.52 | CCCc1ccccc1 | 9 |
| 5akl_ligand_3_6.mol2 | 5akl | 0.777778 | -7.35 | C(Cc1ccccc1)C | 9 |
| 4gid_ligand_3_281.mol2 | 4gid | 0.777778 | -7.29 | CCCc1ccccc1 | 9 |
| 2srt_ligand_3_64.mol2 | 2srt | 0.777778 | -7.28 | c1(ccccc1)CCC | 9 |
| 3i1y_ligand_3_3.mol2 | 3i1y | 0.777778 | -7.28 | C(CC)c1ccccc1 | 9 |
222 ,
23
