| Synonyms: | |
| Status: | Approved (1987) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent |
| ATC: | N06AB03 |
| UNII: | 01K63SUP8D |
Structure
| InChI Key | RTHCYVBBDHJXIQ-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C17H18F3NO |
| Molecular Weight | 309.33 |
| AlogP | 4.44 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 6.0 |
| Polar Surface Area | 21.26 |
| Molecular species | BASE |
| Aromatic Rings | 2.0 |
| Heavy Atoms | 22.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 4.05 | - | EXP |
| Henry's Law Constant | 8.90E-08 | atm-m3/mole | EST |
| Atmospheric OH Rate Constant | 3.69E-10 | cm3/molecule-sec | EST |
| Water Solubility | 60.3 | mg/L | EST |
| Vapor Pressure | 2.52E-05 | mm Hg | EST |
Pharmacology
| Primary Target | |
|---|---|
| SERT |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Depressive Disorder | 4 | D003866 | ClinicalTrials |
| Stroke | 3 | D020521 | ClinicalTrials |
| Fibromyalgia | 3 | D005356 | ClinicalTrials |
| Autistic Disorder | 3 | D001321 | ClinicalTrials |
| Obsessive-Compulsive Disorder | 3 | D009771 | ClinicalTrials |
| Stress Disorders, Post-Traumatic | 3 | D013313 | ClinicalTrials |
| Cerebral Hemorrhage | 3 | D002543 | ClinicalTrials |
| Enuresis | 3 | D004775 | ClinicalTrials |
| Bipolar Disorder | 3 | D001714 | ClinicalTrials |
| Schizophrenia | 3 | D012559 | ClinicalTrials |
| Tobacco Use Disorder | 3 | D014029 | ClinicalTrials |
| Anxiety | 3 | D001007 | ClinicalTrials |
| Phobia, Social | 3 | D000072861 | ClinicalTrials |
| Dementia | 3 | D003704 | ClinicalTrials |
| Depressive Disorder, Treatment-Resistant | 3 | D061218 | ClinicalTrials |
| Depressive Disorder, Major | 3 | D003865 | ClinicalTrials |
| Panic Disorder | 2 | D016584 | ClinicalTrials |
| Ischemic Stroke | 2 | D000083242 | ClinicalTrials |
| Hypertension, Pulmonary | 2 | D006976 | ClinicalTrials |
| Multiple System Atrophy | 2 | D019578 | ClinicalTrials |
| Sciatica | 2 | D012585 | ClinicalTrials |
| Obesity | 2 | D009765 | ClinicalTrials |
| Cocaine-Related Disorders | 2 | D019970 | ClinicalTrials |
| Gastroesophageal Reflux | 2 | D005764 | ClinicalTrials |
| Marijuana Abuse | 2 | D002189 | ClinicalTrials |
| Multiple Sclerosis, Chronic Progressive | 2 | D020528 | ClinicalTrials |
| Epilepsy | 2 | D004827 | ClinicalTrials |
| Dysthymic Disorder | 1 | D019263 | ClinicalTrials |
| Severe Acute Respiratory Syndrome | 0 | D045169 | ClinicalTrials |
| Cognitive Dysfunction | 0 | D060825 | ClinicalTrials |
| Wounds and Injuries | 0 | D014947 | ClinicalTrials |
| Diabetes Mellitus, Type 1 | 0 | D003922 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 54910-89-3 |
| ChEBI | 86990 |
| ChEMBL | CHEMBL41 |
| DrugBank | DB00472 |
| DrugCentral | 1209 |
| EPA CompTox | DTXSID7023067 |
| FDA SRS | 01K63SUP8D |
| Human Metabolome Database | HMDB0014615 |
| Guide to Pharmacology | 203 |
| PharmGKB | PA449673 |
| PubChem | 3386 |
| SureChEMBL | SCHEMBL8353 |
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