Common name
4-hydroxy-3-methyl-chromen-2-one
IUPAC name
4-hydroxy-3-methyl-chromen-2-one
SMILES
o1c2c(c(c(c1=O)C)O)cccc2
Common name
4-hydroxy-3-methyl-chromen-2-one
IUPAC name
4-hydroxy-3-methyl-chromen-2-one
SMILES
o1c2c(c(c(c1=O)C)O)cccc2
INCHI
InChI=1S/C10H8O3/c1-6-9(11)7-4-2-3-5-8(7)13-10(6)12/h2-5,11H,1H3
FORMULA
C10H8O3
Common name
4-hydroxy-3-methyl-chromen-2-one
IUPAC name
4-hydroxy-3-methyl-chromen-2-one
Molecular weight
177.177
clogP
1.010
clogS
-2.349
Frequency
0.0014
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
37.3
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00154 | Dicoumarol |
|
Anticoagulants; Enzyme Inhibitors; Uncoupling Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Vitamin K Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For decreasing blood clotting. Often used along with heparin for treatment of deep vein thrombosis. |
| FDBD00547 | Warfarin |
|
Anticoagulants; Rodenticides; Antithrombotic Agents; Blood and Blood Forming Organs; Vitamin K Antagonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For the treatment of retinal vascular occlusion, pulmonary embolism, cardiomyopathy, atrial fibrillation and flutter, cerebral embolism, transient cerebral ischaemia, arterial embolism and thrombosis. |
| FDBD00801 | Phenprocoumon |
|
Anticoagulants; Antithrombotic Agents; Blood and Blood Forming Organs; Vitamin K Antagonists; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | Used for the prevention and treatment of thromboembolic disease including venous thrombosis, thromboembolism, and pulmonary embolism as well as for the prevention of ischemic stroke in patients with atrial fibrillation (AF). |
| FDBD01193 | Acenocoumarol |
|
Anticoagulants; Antithrombotic Agents; Blood and Blood Forming Organs; Vitamin K Antagonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | For the treatment and prevention of thromboembolic diseases. More specifically, it is indicated for the for the prevention of cerebral embolism, deep vein thrombosis, pulmonary embolism, thromboembolism in infarction and transient ischemic attacks. It is used for the treatment of deep vein thrombosis and myocardial infarction. |
4 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4el9_ligand.mol2 | 4el9 | 0.504854 | -9.39 | O[C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)OC1=C(O)c2c(O[C@@H]1c1ccc(O)cc1)cc(O)cc2O | 32 |
| 1k3t_ligand.mol2 | 1k3t | 0.497268 | -7.24 | c12cc3c(cc1O[C@H](C(=C2)C(C)(C)C=C)O)O[C@@H](C3)C(O)(C)C | 24 |
| 1rhr_ligand_3_0.mol2 | 1rhr | 0.394958 | -6.61 | Cc1c(O)ccc(/C=C/C(=O)OC)c1 | 14 |
| 2off_ligand_2_0.mol2 | 2off | 0.384615 | -7.11 | C(=C\C(=O)OC)/c1ccc(cc1)O | 13 |
| 1rhr_ligand_2_1.mol2 | 1rhr | 0.384615 | -6.47 | Oc1ccc(/C=C/C(=O)OC)cc1 | 13 |
| 1nyx_ligand_4_45.mol2 | 1nyx | 0.381356 | -7.22 | COc1ccc(cc1)/C=C\C(=O)O | 13 |
102 ,
11
