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 |
|---|---|---|---|---|
| FDBD00220 | Atenolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; Anti-Arrhythmia Agents; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; | For the management of hypertention and long-term management of patients with angina pectoris. |
| FDBD00226 | Cetirizine |
|
Anti-Allergic Agents; Histamine H1 Antagonists, Non-Sedating; Histamine Antagonists; Respiratory System; Antihistamines for Systemic Use; Piperazine Derivatives; | For the relief of symptoms associated with seasonal allergic rhinitis, perennial allergic rhinitis and the treatment of the uncomplicated skin manifestations of chronic idiopathic urticaria. |
| FDBD00237 | Methylergometrine |
|
Oxytocics; Genito Urinary System and Sex Hormones; Uterotonics; Ergot Alkaloids; CYP3A4 Inhibitors; | For the prevention and control of excessive bleeding following vaginal childbirth. |
| FDBD00244 | Tetrahydrobiopterin |
|
Dietary Supplements; Supplements; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; | For the treatment of tetrahydrobiopterin (BH4) deficiency. |
| FDBD00246 | Anidulafungin |
|
Antifungal Agents; Antiinfectives for Systemic Use; Antimycotics for Systemic Use; | For use in the treatment of the following fungal infections: Candidemia and other forms of . |
| FDBD00249 | Doxylamine |
|
Histamine H1 Antagonists; Antiemetics; Respiratory System; Aminoalkyl Ethers; Antihistamines for Systemic Use; | Used alone as a short-term sleep aid, in combination with other drugs as a night-time cold and allergy relief drug. Also used in combination with Vitamin B6 (pyridoxine) to prevent morning sickness in pregnant women. |
| FDBD00252 | Cidofovir |
|
Antineoplastic Agents; Antiviral Agents; Anti-HIV Agents; Radiation-Sensitizing Agents; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Nucleosides and Nucleotides Excl. Reverse Transcriptase Inhibitors; | For the treatment of CMV retinitis in patients with acquired immunodeficiency syndrome (AIDS). |
| FDBD00255 | Timolol |
|
Antihypertensive Agents; Anti-Arrhythmia Agents; Adrenergic beta-Antagonists; Ophthalmologicals; Sensory Organs; Cardiovascular System; Beta Blocking Agents; Antiglaucoma Preparations and Miotics; Beta Blocking Agents and Thiazides; Beta Blocking Agents, Non-Selective; Beta Blocking Agents, Non-Selective, and Thiazides; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | In its oral form it is used to treat high blood pressure and prevent heart attacks, and occasionally to prevent migraine headaches. In its opthalmic form it is used to treat open-angle and occasionally secondary glaucoma. |
| FDBD00256 | Treprostinil |
|
Antithrombins; Anticoagulants; Antihypertensive Agents; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For use as a continuous subcutaneous infusion or intravenous infusion (for those not able to tolerate a subcutaneous infusion) for the treatment of pulmonary arterial hypertension in patients with NYHA Class II-IV symptoms to diminish symptoms associated with exercise. |
| FDBD00268 | Phenylephrine |
|
Vasoconstrictor Agents; Sympathomimetics; Adrenergic alpha-1 Receptor Agonists; Cardiotonic Agents; Mydriatics; Nasal Decongestants; Respiratory System; Ophthalmologicals; Sensory Organs; Nasal Preparations; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Sympathomimetics, Plain; Nasal Decongestants for Systemic Use; Sympathomimetics Excl. Antiglaucoma Preparations; Mydriatics and Cycloplegics; Sympathomimetics Used as Decongestants; Decongestants and Antiallergics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; | Phenylephrine is mainly used to treat nasal congestion, but may also be useful in treating hypotension and shock, hypotension during spinal anaesthesia, prolongation of spinal anaesthesia, paroxysmal supraventricular tachycardia, symptomatic relief of external or internal hemorrhoids, and to increase blood pressure as an aid in the diagnosis of heart murmurs. |
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
