Synonyms: | |
Status: | Approved (1967) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | C07AA05 |
UNII: | 9Y8NXQ24VQ |
InChI Key | AQHHHDLHHXJYJD-UHFFFAOYSA-N |
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Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C16H21NO2 |
Molecular Weight | 259.35 |
AlogP | 2.58 |
Hydrogen Bond Acceptor | 3.0 |
Hydrogen Bond Donor | 2.0 |
Number of Rotational Bond | 6.0 |
Polar Surface Area | 41.49 |
Molecular species | BASE |
Aromatic Rings | 2.0 |
Heavy Atoms | 19.0 |
Property Name | Value | Unit | Method |
---|---|---|---|
log P (octanol-water) | 3.48 | - | EXP |
pKa Dissociation Constant | 9.42 | - | EXP |
Henry's Law Constant | 7.98E-13 | atm-m3/mole | EST |
Atmospheric OH Rate Constant | 3.09E-10 | cm3/molecule-sec | EST |
Melting Point | 96 | deg C | EXP |
Water Solubility | 61.7 | mg/L | EXP |
Vapor Pressure | 3.82E-08 | mm Hg | EST |
Primary Target | |
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β2-adrenoceptor | |
β3-adrenoceptor |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Smoking Cessation | 3 | D016540 | ClinicalTrials |
Anxiety | 3 | D001007 | ClinicalTrials |
Esophageal and Gastric Varices | 3 | D004932 | ClinicalTrials |
Telangiectasia, Hereditary Hemorrhagic | 3 | D013683 | ClinicalTrials |
Tachycardia, Supraventricular | 3 | D013617 | ClinicalTrials |
Ventricular Fibrillation | 3 | D014693 | ClinicalTrials |
Hemangioma | 3 | D006391 | ClinicalTrials |
Migraine Disorders | 3 | D008881 | ClinicalTrials |
Ascites | 3 | D001201 | ClinicalTrials |
Myocardial Ischemia | 3 | D017202 | ClinicalTrials |
Headache | 3 | D006261 | ClinicalTrials |
Hypertension, Portal | 3 | D006975 | ClinicalTrials |
Myocardial Infarction | 3 | D009203 | ClinicalTrials |
Colorectal Neoplasms | 3 | D015179 | ClinicalTrials |
Liver Cirrhosis | 3 | D008103 | ClinicalTrials |
Death, Sudden, Cardiac | 3 | D016757 | ClinicalTrials |
Migraine without Aura | 2 | D020326 | ClinicalTrials |
Dystocia | 2 | D004420 | ClinicalTrials |
Retinopathy of Prematurity | 2 | D012178 | ClinicalTrials |
Anemia, Sickle Cell | 2 | D000755 | ClinicalTrials |
Marfan Syndrome | 2 | D008382 | ClinicalTrials |
Lymphedema | 2 | D008209 | ClinicalTrials |
Pancreatic Neoplasms | 2 | D010190 | ClinicalTrials |
Carcinoma, Renal Cell | 2 | D002292 | ClinicalTrials |
Asthma | 2 | D001249 | ClinicalTrials |
Hypertension | 2 | D006973 | ClinicalTrials |
Wounds and Injuries | 2 | D014947 | ClinicalTrials |
Carcinoma, Hepatocellular | 2 | D006528 | ClinicalTrials |
Stroke | 2 | D020521 | ClinicalTrials |
Melanoma | 2 | D008545 | ClinicalTrials |
Stress Disorders, Post-Traumatic | 2 | D013313 | ClinicalTrials |
Diabetes Mellitus, Type 1 | 2 | D003922 | ClinicalTrials |
Multiple Myeloma | 2 | D009101 | ClinicalTrials |
Cocaine-Related Disorders | 2 | D019970 | ClinicalTrials |
Pain | 2 | D010146 | ClinicalTrials |
Sleep Apnea, Obstructive | 2 | D020181 | ClinicalTrials |
Hemangiosarcoma | 2 | D006394 | ClinicalTrials |
Panic Disorder | 2 | D016584 | ClinicalTrials |
Hypotension, Orthostatic | 2 | D007024 | ClinicalTrials |
Migraine with Aura | 2 | D020325 | ClinicalTrials |
Burns | 2 | D002056 | ClinicalTrials |
Syncope | 2 | D013575 | ClinicalTrials |
Shoulder Pain | 2 | D020069 | ClinicalTrials |
Low Back Pain | 2 | D017116 | ClinicalTrials |
Stomach Neoplasms | 2 | D013274 | ClinicalTrials |
Papilloma | 2 | D010212 | ClinicalTrials |
Substance-Related Disorders | 2 | D019966 | ClinicalTrials |
Breast Neoplasms | 2 | D001943 | ClinicalTrials |
Brain Injuries | 2 | D001930 | ClinicalTrials |
Hypotension | 2 | D007022 | ClinicalTrials |
Alcohol Drinking | 2 | D000428 | ClinicalTrials |
Kidney Diseases | 1 | D007674 | ClinicalTrials |
Memory Disorders | 1 | D008569 | ClinicalTrials |
Hemangioma, Cavernous, Central Nervous System | 1 | D020786 | ClinicalTrials |
Orthostatic Intolerance | 1 | D054971 | ClinicalTrials |
Pulmonary Disease, Chronic Obstructive | 1 | D029424 | ClinicalTrials |
Depressive Disorder, Major | 1 | D003865 | ClinicalTrials |
Fibromyalgia | 1 | D005356 | ClinicalTrials |
Osteoporosis | 0 | D010024 | ClinicalTrials |
Child Development Disorders, Pervasive | 0 | D002659 | ClinicalTrials |
Hypoglycemia | 0 | D007003 | ClinicalTrials |
Resources | Reference |
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CAS NUMBER | 525-66-6 |
ChEBI | 8499 |
ChEMBL | CHEMBL27 |
DrugBank | DB00571 |
DrugCentral | 2303 |
EPA CompTox | DTXSID6023525 |
FDA SRS | 9Y8NXQ24VQ |
Human Metabolome Database | HMDB0001849 |
Guide to Pharmacology | 564 |
KEGG | C07407 |
PharmGKB | PA451145 |
PubChem | 4946 |
SureChEMBL | SCHEMBL3955 |