Common name
ethanol
IUPAC name
ethanol
SMILES
CCO
Common name
ethanol
IUPAC name
ethanol
SMILES
CCO
INCHI
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
FORMULA
C2H6O
Common name
ethanol
IUPAC name
ethanol
Molecular weight
46.068
clogP
-0.315
clogS
0.129
Frequency
0.1474
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
20.23
Number of Rings
0
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00283 | Ceruletide |
|
Diagnostic Agents; Tests for Bile Duct Patency; | Caerulein stimulates gastric, biliary, and pancreatic secretion; and certain smooth muscle. As such, it is used in paralytic ileus and as diagnostic aid in pancreatic malfunction. |
| FDBD00289 | Mupirocin |
|
Anti-Bacterial Agents; Protein Synthesis Inhibitors; Antibiotics; Respiratory System; Dermatologicals; Nasal Preparations; Antibiotics for Topical Use; | For the treatment of . |
| FDBD00291 | Rosiglitazone |
|
Hypoglycemic Agents; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Thiazolidinediones; Blood Glucose Lowering Drugs, Excl. Insulins; 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; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); | Rosiglitazone is indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. |
| FDBD00300 | Methocarbamol |
|
Muscle Relaxants, Central; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; Carbamic Acid Esters; | For use as an adjunct to rest, physical therapy, and other measures for the relief of discomforts associated with acute, painful musculoskeletal conditions. |
| FDBD00306 | Carboprost Tromethamine |
|
Oxytocics; Abortifacient Agents, Nonsteroidal; Prostaglandins; Genito Urinary System and Sex Hormones; Uterotonics; Tromethamine; | For aborting pregnancy between the 13th and 20th weeks of gestation as calculated from the first day of the last normal menstrual period and in the following conditions related to second trimester abortion: 1. Failure of expulsion of the fetus during the course of treatment by another method; 2. Premature rupture of membranes in intrauterine methods with loss of drug and insufficient or absent uterine activity; 3. Requirement of a repeat intrauterine instillation of drug for expulsion of the fetus; 4. Inadvertent or spontaneous rupture of membranes in the presence of a previable fetus and absence of adequate activity for expulsion. Also for the treatment of postpartum hemorrhage due to uterine atony which has not responded to conventional methods of management. |
| FDBD00322 | Chloramphenicol |
|
Anti-Bacterial Agents; Protein Synthesis Inhibitors; Anti-Acne Preparations; Antibiotics; Ophthalmologicals; Sensory Organs; Genito Urinary System and Sex Hormones; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Anti-Acne Preparations for Topical Use; Antiinfectives; Antiinfectives for Treatment of Acne; Antibacterials for Intramammary Use; Otologicals; Antibiotics for Topical Use; Ophthalmological and Otological Preparations; Amphenicols; Amphenicols for Intramammary Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | Used in treatment of cholera, as it destroys the vibrios and decreases the diarrhea. It is effective against tetracycline-resistant vibrios. It is also used in eye drops or ointment to treat bacterial conjunctivitis. |
| FDBD00324 | Dipivefrin |
|
Adrenergic Agonists; Ophthalmics; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Sympathomimetics in Glaucoma Therapy; Beta2 Agonists; Alpha2 Agonists; | Dipivefrin is a prodrug which is used as initial therapy for the control of intraocular pressure in chronic open-angle glaucoma. |
| FDBD00337 | Methylscopolamine bromide |
|
Parasympatholytics; Cholinergic Antagonists; Antispasmodics; | Used as adjunctive therapy for the treatment of peptic ulcer. Also used to treat nausea and vomiting due to motion sickness. |
| FDBD00345 | Fluoxetine |
|
Antidepressive Agents, Second-Generation; Serotonin Uptake Inhibitors; Serotonin Agents; Nervous System; Antidepressants; Psychoanaleptics; Selective Serotonin Reuptake Inhibitors; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Labeled indication include: major depressive disorder (MDD), moderate to severe bulimia nervosa, obsessive-compulsive disorder (OCD), premenstrual dysphoric disorder (PMDD), panic disorder with or without agoraphobia, and combination treatment with olanzapine for treatment-resistant or bipolar I depression. Unlabeled indications include: selective mutism, mild dementia-associated agitation in nonpsychotic patients, post-traumatic stress disorder (PTSD), social anxiety disorder, chronic neuropathic pain, fibromyalgia, and Raynaud's phenomenon. |
| FDBD00349 | Duloxetine |
|
Dopamine Agents; Analgesics; Antidepressive Agents; Nervous System; Antidepressants; Psychoanaleptics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Serotonin and Noradrenaline Reuptake Inhibitors; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the acute and maintenance treatment of major depressive disorder (MDD), as well as acute management of generalized anxiety disorder. Also used for the management of neuropathic pain associated with diabetic peripheral neuropathy, and fibromyalgia. Has been used in the management of moderate to severe stress urinary incontinence (SUI) in women. |
429 ,
43
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2reg_ligand_1_0.mol2 | 2reg | 1 | -5.87 | C(O)C | 3 |
| 3c2u_ligand_1_4.mol2 | 3c2u | 1 | -5.81 | CCO | 3 |
| 3aje_ligand_frag_1.mol2 | 3aje | 1 | -5.79 | C(O)C | 3 |
| 4bt4_ligand_frag_1.mol2 | 4bt4 | 1 | -5.74 | C(O)C | 3 |
| 4bt5_ligand_frag_1.mol2 | 4bt5 | 1 | -5.74 | C(O)C | 3 |
| 4hwp_ligand_frag_0.mol2 | 4hwp | 1 | -5.74 | CCO | 3 |
| 3c2u_ligand_1_3.mol2 | 3c2u | 1 | -5.72 | CCO | 3 |
| 4hwr_ligand_frag_2.mol2 | 4hwr | 1 | -5.72 | C(O)C | 3 |
| 4hwo_ligand_frag_2.mol2 | 4hwo | 1 | -5.71 | C(O)C | 3 |
2270 ,
228
