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 |
|---|---|---|---|---|
| FDBD00726 | Alprenolol |
|
Antihypertensive Agents; Sympatholytics; Anti-Arrhythmia Agents; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Beta Blocking Agents, Non-Selective; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of hypertension, angina, and arrhythmia. |
| FDBD00731 | Terbutaline |
|
Sympathomimetics; Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Tocolytic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Selective Beta-2-Adrenoreceptor Agonists; Adrenergics, Inhalants; Adrenergics for Systemic Use; Beta2 Agonists; | For the prevention and reversal of bronchospasm in patients 12 years of age and older with reversible, obstructive airway disease, as well as symptomatic management of reversible bronchospasm associated with bronchitis and emphysema. Also used acute IV and sub-Q therapy in selected women to inhibit uterine contractions in preterm labor (tocolysis) and prolong gestation when beneficial. |
| FDBD00734 | Guaifenesin |
|
Expectorants; Cough and Cold Preparations; Respiratory System; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; | Used to assist the expectoration of phlegm from the airways in acute respiratory tract infections. |
| FDBD00735 | Flupentixol |
|
Antipsychotic Agents; Adrenergic alpha-1 Receptor Antagonists; Dopamine Antagonists; Thioxanthenes; Nervous System; Psycholeptics; Thioxanthene Derivatives; | For use in the treatment of schizophrenia and depression. |
| FDBD00742 | Clomifene |
|
Fertility Agents, Female; Estrogen Antagonists; Selective Estrogen Receptor Modulators; Sex Hormones and Modulators of the Genital System; Genito Urinary System and Sex Hormones; Ovulation Stimulants, Synthetic; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | Used mainly in female infertility due to anovulation (e.g. due to polycystic ovary syndrome) to induce ovulation. |
| FDBD00751 | Oxybuprocaine |
|
Anesthetics, Local; Ophthalmologicals; Sensory Organs; Dermatologicals; Local Anesthetics; Anesthetics for Topical Use; Antipruritics, Incl. Antihistamines, Anesthetics, Etc.; | Used to temporarily numb the front surface of the eye so that the eye pressure can be measured or a foreign body removed. |
| FDBD00756 | Ethanol |
|
Anti-Infective Agents, Local; Antidotes; Central Nervous System Depressants; Solvents; Dermatologicals; Antiseptics and Disinfectants; Nerve Depressants; 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); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For therapeutic neurolysis of nerves or ganglia for the relief of intractable chronic pain in such conditions as inoperable cancer and trigeminal neuralgia (tic douloureux), in patients for whom neurosurgical procedures are contraindicated. |
| FDBD00762 | Bimatoprost |
|
Antihypertensive Agents; Anti-glaucoma Agents; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; Prostaglandin Analogues; | For the reduction of elevated intraocular pressure in patients with open angle glaucoma or ocular hypertension who are intolerant of other intraocular pressure lowering medications or insufficiently responsive (failed to achieve target IOP determined after multiple measurements over time) to another intraocular pressure lowering medication. |
| FDBD00769 | Repaglinide |
|
Hypoglycemic Agents; Antidiabetic Agents; Meglitinides; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Blood Glucose Lowering Drugs, Excl. Insulins; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | As an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. |
| FDBD00773 | Metronidazole |
|
Antiprotozoal Agents; Anti-Infective Agents; Radiation-Sensitizing Agents; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Stomatological Preparations; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Antiparasitic Products, Insecticides and Repellents; Agents Against Protozoal Diseases; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; Imidazole Derivatives; Antiinfectives and Antiseptics for Local Oral Treatment; Nitroimidazole Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For the treatment of anaerobic infections and mixed infections, surgical prophylaxis requiring anaerobic coverage, Clostridium difficile-associated diarrhea and colitis, Helicobacter pylori infection and duodenal ulcer disease, bacterial vaginosis, Giardia lamblia gastro-enteritis, amebiasis caused by Entamoeba histolytica, acne rosacea (topical treatment), and Trichomonas infections. |
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
