Common name
anisole
IUPAC name
anisole
SMILES
COc1ccccc1
Common name
anisole
IUPAC name
anisole
SMILES
COc1ccccc1
INCHI
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
FORMULA
C7H8O
Common name
anisole
IUPAC name
anisole
Molecular weight
108.138
clogP
1.891
clogS
-1.702
Frequency
0.0423
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
9.23
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00076 | Esmolol |
|
Adrenergic beta-1 Receptor Antagonists; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; | For the rapid control of ventricular rate in patients with atrial fibrillation or atrial flutter in perioperative, postoperative, or other emergent circumstances where short term control of ventricular rate with a short-acting agent is desirable. Also used in noncompensatory sinus tachycardia where the rapid heart rate requires specific intervention. |
| FDBD00082 | Tramadol |
|
Analgesics; Analgesics, Opioid; Narcotics; Nervous System; Opioids; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Indicated in the treatment of moderate to severe pain. Consider for those prone to constipation or respiratory depression. Tramadol is used to treat postoperative, dental, cancer, and acute musculosketetal pain and as an adjuvant to NSAID therapy in patients with osteoarthritis. |
| FDBD00084 | Betaxolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; EENT Preparations; Ophthalmologicals; Sensory Organs; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Antiglaucoma Preparations and Miotics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the management of hypertension. |
| FDBD00092 | Dofetilide |
|
Anti-Arrhythmia Agents; Potassium Channel Blockers; Cardiovascular System; Antiarrhythmics, Class III; Antiarrhythmics, Class I and Iii; Cardiac Therapy; Antiarrythmics, Class I and Iii; CYP3A4 Inhibitors; | For the maintenance of normal sinus rhythm (delay in time to recurrence of atrial fibrillation/atrial flutter [AF/AFl]) in patients with atrial fibrillation/atrial flutter of greater than one week duration who have been converted to normal sinus rhythm. |
| FDBD00094 | Reserpine |
|
Antihypertensive Agents; Adrenergic Uptake Inhibitors; Antipsychotic Agents; Adrenergic Antagonists; Cardiovascular System; Rauwolfia Alkaloids; Antiadrenergic Agents, Centrally Acting; BSEP/ABCB11 Inhibitors; | Foe the treatment of hypertension. |
| FDBD00098 | Adapalene |
|
Anti-Inflammatory Agents, Non-Steroidal; Dermatologic Agents; Anti-Acne Preparations; Dermatologicals; Retinoids for Topical Use in Acne; Anti-Acne Preparations for Topical Use; | For the topical treatment of comedo, papular and pustular acne (acne vulgaris) of the face, chest or back. |
| FDBD00099 | Midodrine |
|
Vasoconstrictor Agents; Sympathomimetics; Adrenergic alpha-1 Receptor Agonists; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of symptomatic orthostatic hypotension (OH). |
| FDBD00122 | Reboxetine |
|
Nervous System; Antidepressants; Psychoanaleptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of clinical depression. |
| FDBD00131 | Ranolazine |
|
Cardiovascular Agents; Sodium Channel Blockers; Cardiovascular System; Cardiac Therapy; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of chronic angina. It should be used in combination with amlodipine, beta-blockers or nitrates. |
| FDBD00139 | Terconazole |
|
Antifungal Agents; Genito Urinary System and Sex Hormones; Gynecological Antiinfectives and Antiseptics; Triazole Derivatives; | For the treatment of candidiasis (a yeast-like fungal infection) of the vulva and vagina. |
123 ,
13
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oya_ligand_2_4.mol2 | 4oya | 1 | -6.90 | c1ccc(cc1)OC | 8 |
| 4oym_ligand_1_0.mol2 | 4oym | 1 | -6.85 | c1(ccccc1)OC | 8 |
| 3fhe_ligand_2_15.mol2 | 3fhe | 1 | -6.84 | COc1ccccc1 | 8 |
| 5aen_ligand_2_5.mol2 | 5aen | 1 | -6.82 | COc1ccccc1 | 8 |
| 3chs_ligand_2_22.mol2 | 3chs | 1 | -6.81 | O(c1ccccc1)C | 8 |
| 3ful_ligand_2_9.mol2 | 3ful | 1 | -6.81 | COc1ccccc1 | 8 |
| 3fum_ligand_2_2.mol2 | 3fum | 1 | -6.81 | COc1ccccc1 | 8 |
| 3fh5_ligand_2_7.mol2 | 3fh5 | 1 | -6.80 | COc1ccccc1 | 8 |
| 3fh8_ligand_2_9.mol2 | 3fh8 | 1 | -6.80 | O(C)c1ccccc1 | 8 |
| 2bkt_ligand_1_0.mol2 | 2bkt | 1 | -6.79 | c1(ccccc1)OC | 8 |
980 ,
99
