Synonyms: | |
Status: | Approved (1954) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | B01AA03 |
UNII: | 5Q7ZVV76EI |
InChI Key | PJVWKTKQMONHTI-UHFFFAOYSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C19H16O4 |
Molecular Weight | 308.33 |
AlogP | 3.61 |
Hydrogen Bond Acceptor | 4.0 |
Hydrogen Bond Donor | 1.0 |
Number of Rotational Bond | 4.0 |
Polar Surface Area | 67.51 |
Molecular species | ACID |
Aromatic Rings | 3.0 |
Heavy Atoms | 23.0 |
Property Name | Value | Unit | Method |
---|---|---|---|
log P (octanol-water) | 2.6 | - | EXP |
pKa Dissociation Constant | 5.08 | - | EXP |
Henry's Law Constant | 2.77E-09 | atm-m3/mole | EST |
Atmospheric OH Rate Constant | 5.37E-11 | cm3/molecule-sec | EST |
Melting Point | 161 | deg C | EXP |
Water Solubility | 17 | mg/L | EXP |
Vapor Pressure | 1.16E-07 | mm Hg | EXP |
Primary Target | |
---|---|
vitamin K epoxide reductase complex subunit 1 |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Cytochrome P450
Cytochrome P450 family 1
Cytochrome P450 family 1A
Cytochrome P450 1A2
|
- | - | - | - | 19 | |
Enzyme
Cytochrome P450
Cytochrome P450 family 2
Cytochrome P450 family 2C
Cytochrome P450 2C9
|
- | - | - | 20000 | - | |
Enzyme
Oxidoreductase
|
- | 9 | - | - | - | |
Enzyme
Protease
Serine protease
Serine protease PA clan
Serine protease S1A subfamily
|
- | - | - | - | 18-98 | |
Enzyme
Protease
Serine protease
Serine protease SB clan
Serine protease S8B subfamily
|
- | 24590 | - | - | - | |
Secreted protein
|
- | - | 2000-12000 | - | - | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | - | - | - | 28-122 | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC22 family of organic cation and anion transporters
|
- | - | - | - | 4 |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Thrombosis | 4 | D013927 | ClinicalTrials |
Aortic Valve Stenosis | 3 | D001024 | ClinicalTrials |
Atrial Fibrillation | 3 | D001281 | ClinicalTrials |
Myocardial Infarction | 3 | D009203 | ClinicalTrials |
Stroke | 3 | D020521 | ClinicalTrials |
Idiopathic Pulmonary Fibrosis | 3 | D054990 | ClinicalTrials |
Pregnancy | 3 | D011247 | ClinicalTrials |
Heart Failure | 3 | D006333 | ClinicalTrials |
Heart Diseases | 3 | D006331 | ClinicalTrials |
Pulmonary Embolism | 3 | D011655 | ClinicalTrials |
Peripheral Vascular Diseases | 3 | D016491 | ClinicalTrials |
Venous Thrombosis | 3 | D020246 | ClinicalTrials |
Atrial Flutter | 3 | D001282 | ClinicalTrials |
Multiple Sclerosis, Relapsing-Remitting | 3 | D020529 | ClinicalTrials |
Venous Thromboembolism | 3 | D054556 | ClinicalTrials |
Rheumatic Heart Disease | 3 | D012214 | ClinicalTrials |
Myocardial Ischemia | 3 | D017202 | ClinicalTrials |
Venous Thrombosis | 3 | D020246 | ClinicalTrials |
Coronary Disease | 3 | D003327 | ClinicalTrials |
Atherosclerosis | 3 | D050197 | ClinicalTrials |
Thrombocytopenia | 3 | D013921 | ClinicalTrials |
Thromboembolism | 3 | D013923 | ClinicalTrials |
Cerebral Infarction | 3 | D002544 | ClinicalTrials |
Prostatic Neoplasms, Castration-Resistant | 3 | D064129 | ClinicalTrials |
Ischemic Attack, Transient | 3 | D002546 | ClinicalTrials |
Brain Infarction | 3 | D020520 | ClinicalTrials |
Liver Cirrhosis | 2 | D008103 | ClinicalTrials |
Hypertension, Pulmonary | 2 | D006976 | ClinicalTrials |
Hypertension, Pulmonary | 2 | D006976 | ClinicalTrials |
Hemorrhage | 2 | D006470 | ClinicalTrials |
Antiphospholipid Syndrome | 2 | D016736 | ClinicalTrials |
Colitis, Ulcerative | 1 | D003093 | ClinicalTrials |
Neoplasms | 1 | D009369 | ClinicalTrials |
Cardiovascular Diseases | 1 | D002318 | ClinicalTrials |
Crohn Disease | 1 | D003424 | ClinicalTrials |
Diabetes Mellitus | 1 | D003920 | ClinicalTrials |
Lymphoma | 1 | D008223 | ClinicalTrials |
Alzheimer Disease | 1 | D000544 | ClinicalTrials |
Neoplasms | 1 | D009369 | ClinicalTrials |
Psoriasis | 1 | D011565 | ClinicalTrials |
Arthritis, Rheumatoid | 1 | D001172 | ClinicalTrials |
Essential Hypertension | 1 | D000075222 | ClinicalTrials |
Thrombophlebitis | 1 | D013924 | ClinicalTrials |
Diabetes Mellitus, Type 2 | 1 | D003924 | ClinicalTrials |
Hematologic Neoplasms | 1 | D019337 | ClinicalTrials |
Osteoarthritis | 1 | D010003 | ClinicalTrials |
Parkinson Disease | 1 | D010300 | ClinicalTrials |
Dermatitis, Atopic | 1 | D003876 | ClinicalTrials |
Depressive Disorder, Major | 1 | D003865 | ClinicalTrials |
Epilepsy | 1 | D004827 | ClinicalTrials |
Hypertriglyceridemia | 1 | D015228 | ClinicalTrials |
Non-alcoholic Fatty Liver Disease | 1 | D065626 | ClinicalTrials |
Nausea | 1 | D009325 | ClinicalTrials |
Urinary Bladder, Overactive | 1 | D053201 | ClinicalTrials |
Ischemic Stroke | 1 | D000083242 | ClinicalTrials |
Pancreatic Neoplasms | 0 | D010190 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 81-81-2 |
ChEBI | 87732 |
ChEMBL | CHEMBL1464 |
DrugBank | DB00682 |
DrugCentral | 2847 |
EPA CompTox | DTXSID5023742 |
FDA SRS | 5Q7ZVV76EI |
Human Metabolome Database | HMDB0001935 |
Guide to Pharmacology | 6853 |
KEGG | C01541 |
PubChem | 54678486 |
SureChEMBL | SCHEMBL3689 |