IUPAC name
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
SMILES
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
Compound class
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;
Therapeutic area
For the treatment of retinal vascular occlusion, pulmonary embolism, cardiomyopathy, atrial fibrillation and flutter, cerebral embolism, transient cerebral ischaemia, arterial embolism and thrombosis.
Common name
Warfarin
IUPAC name
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
SMILES
CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=C(OC1=O)C=CC=C2
INCHI
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
FORMULA
C19H16O4
Common name
Warfarin
IUPAC name
4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one
Molecular weight
308.328
clogP
4.355
clogS
-4.965
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
67.51
Number of Rings
3
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00098 | acetaldehyde |
|
CC=O | 0.0182 |
| FDBF00141 | ethylbenzene |
|
c1(ccccc1)CC | 0.0371 |
| FDBF00557 | 4-hydroxychromen-2-one |
|
o1c2c(c(cc1=O)O)cccc2 | 0.0014 |
| FDBF00738 | butan-2-one |
|
O=C(C)CC | 0.0021 |
| FDBF01003 | acetone |
|
CC(=O)C | 0.0021 |
| FDBF01587 | 3-ethyl-4-hydroxy-chromen-2-one |
|
C(C)c1c(=O)oc2c(c1O)cccc2 | 0.0007 |
| FDBF01591 | 4-phenylbutan-2-one |
|
C(CC(=O)C)c1ccccc1 | 0.0003 |
