Common name
chromen-4-one
IUPAC name
chromen-4-one
SMILES
o1c2ccccc2c(=O)cc1
Common name
chromen-4-one
IUPAC name
chromen-4-one
SMILES
o1c2ccccc2c(=O)cc1
INCHI
InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
FORMULA
C9H6O2
Common name
chromen-4-one
IUPAC name
chromen-4-one
Molecular weight
147.151
clogP
1.139
clogS
-2.080
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
17.07
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01187 | Pranlukast |
|
Anti-Asthmatic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; | Used as an adjunct to the standard therapy of inhaled steroids with inhaled long- and/or short-acting beta-agonists. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bxn_ligand.mol2 | 4bxn | 0.435897 | -8.38 | c1cc(C)ccc1C(=O)N(CCC[NH3+])[C@H](C(C)C)C1=C([C@@H](c2c(O1)cc(Cl)cc2)O)Cc1ccccc1 | 38 |
| 4wcu_ligand_4_200.mol2 | 4wcu | 0.434783 | -6.82 | c1(ccccc1C(=O)C)OC | 11 |
| 4wcu_ligand_5_249.mol2 | 4wcu | 0.428571 | -7.00 | c1(cc(ccc1C(=O)C)OC)OC | 13 |
| 4rlu_ligand_1_0.mol2 | 4rlu | 0.427083 | -7.29 | C(=O)(C=C)c1ccc(cc1O)O | 12 |
| 1nny_ligand_4_714.mol2 | 1nny | 0.421569 | -6.96 | C(=C\C)\Oc1cc2c(cc1C(=O)O)cccc2 | 17 |
| 4wx4_ligand_3_22.mol2 | 4wx4 | 0.418367 | -6.41 | C(C)(C)C(=O)c1c(cccc1)OC | 13 |
| 4wx7_ligand_3_5.mol2 | 4wx7 | 0.418367 | -6.13 | c1(c(cccc1)C(=O)C(C)C)OC | 13 |
| 4wcu_ligand_5_248.mol2 | 4wcu | 0.405941 | -6.93 | O(C)c1c(c(ccc1)C(=O)C)OC | 13 |
| 4l34_ligand_frag_0.mol2 | 4l34 | 0.403361 | -7.62 | C1C(=O)c2ccccc2OC1 | 11 |
| 1iky_ligand_2_9.mol2 | 1iky | 0.402062 | -7.14 | c1c(ccc(c1O)C(=O)C)OC | 12 |
100 ,
11
