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 |
|---|---|---|---|---|
| FDBD00488 | Fluphenazine |
|
Antipsychotic Agents; Dopamine Antagonists; Phenothiazines; Nervous System; Psycholeptics; Phenothiazines With Piperazine Structure; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); | For management of manifestations of psychotic disorders. |
| FDBD00510 | Dyclonine |
|
Anesthetics, Local; Anesthetics; Respiratory System; Throat Preparations; Nervous System; | Used to provide topical anesthesia of accessible mucous membranes prior to examination, endoscopy or instrumentation, or other procedures involving the esophagus, larynx, mouth, pharynx or throat, respiratory tract or trachea, urinary tract, or vagina. Also used to suppress the gag reflex and/or other laryngeal and esophageal reflexes to facilitate dental examination or procedures (including oral surgery), endoscopy, or intubation. Also used for relief of canker sores, cold sores or fever blister. |
| FDBD00516 | Dyphylline |
|
Phosphodiesterase Inhibitors; Bronchodilator Agents; Vasodilator Agents; Muscle Relaxants, Respiratory; Respiratory System; Drugs for Obstructive Airway Diseases; Xanthines; Xanthines and Adrenergics; | For relief of acute bronchial asthma and for reversible bronchospasm associated with chronic bronchitis and emphysema. |
| FDBD00519 | Latanoprost |
|
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. |
| FDBD00527 | Trimethobenzamide |
|
Antiemetics; Respiratory System; Aminoalkyl Ethers; Antihistamines for Systemic Use; | For the treatment of postoperative nausea and vomiting and for nausea associated with gastroenteritis. |
| FDBD00533 | Epinephrine |
|
Vasoconstrictor Agents; Sympathomimetics; Bronchodilator Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Agonists; Mydriatics; Adrenergic beta-Agonists; Blood and Blood Forming Organs; Respiratory System; Ophthalmologicals; Sensory Organs; Antihemorrhagics; Drugs for Obstructive Airway Diseases; Alimentary Tract and Metabolism; Stomatological Preparations; Nasal Preparations; Cardiovascular System; Antiglaucoma Preparations and Miotics; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Adrenergics, Inhalants; Sympathomimetics, Plain; Sympathomimetics in Glaucoma Therapy; Local Hemostatics; Alpha- and Beta-Adrenoreceptor Agonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; Beta2 Agonists; Alpha2 Agonists; | Used to treat anaphylaxis and sepsis. Also one of the body's main adrenergic neurotransmitters. |
| FDBD00538 | Aprepitant |
|
Antiemetics; Alimentary Tract and Metabolism; Antiemetics and Antinauseants; 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; CYP3A4 Inhibitors; Neurokinin-1 Receptor Antagonists; | For the prevention of nausea and vomiting associated with highly emetogenic cancer chemotherapy, including high-dose cisplatin (in combination with other antiemetic agents). |
| FDBD00540 | Tamoxifen |
|
Antineoplastic Agents, Hormonal; Bone Density Conservation Agents; Estrogen Antagonists; Selective Estrogen Receptor Modulators; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Estrogens; 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; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inducers of CYP3A4 and P-glycoprotein; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Tamoxifen is indicated for the treatment of metastatic breast cancer in women and men and ductal carcinoma in Situ. |
| FDBD00566 | Amprenavir |
|
Anti-HIV Agents; Antibiotics, Antitubercular; Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic 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; 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; | For the treatment of HIV-1 infection in combination with other antiretroviral agents. |
| FDBD00570 | Tamsulosin |
|
Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Genito Urinary System and Sex Hormones; Drugs Used in Benign Prostatic Hypertrophy; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Used in the treatment of signs and symptoms of benign prostatic hyperplasia (reduction in urinary obstruction and relief of associated manifestations such as hesitancy, terminal dribbling of urine, interrupted or weak stream..etc.). |
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
