Common name
butane
IUPAC name
butane
SMILES
CCCC
Common name
butane
IUPAC name
butane
SMILES
CCCC
INCHI
InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
FORMULA
C4H10
Common name
butane
IUPAC name
butane
Molecular weight
58.122
clogP
0.893
clogS
-1.283
Frequency
0.0680
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00602 | Pentamidine |
|
Antifungal Agents; Antiprotozoal Agents; Trypanocidal Agents; Antiparasitic Products, Insecticides and Repellents; Agents Against Protozoal Diseases; Agents Against Leishmaniasis and Trypanosomiasis; Aromatic Diamidines; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of pneumonia due to . |
| FDBD00633 | Alprostadil |
|
Platelet Aggregation Inhibitors; Vasodilator Agents; Prostaglandins; Genito Urinary System and Sex Hormones; Cardiovascular System; Drugs Used in Erectile Dysfunction; Cardiac Therapy; Urological Agents; | For palliative, not definitive, therapy to temporarily maintain the patency of the ductus arteriosus until corrective or palliative surgery can be performed in neonates who have congenital heart defects and who depend upon the patent ductus for survival. Also for the treatment of erectile dysfunction due to neurogenic, vasculogenic, psychogenic, or mixed etiology. |
| FDBD00638 | Tirofiban |
|
Fibrinolytic Agents; Platelet Aggregation Inhibitors; Antithrombotic Agents; Blood and Blood Forming Organs; Platelet Aggregation Inhibitors Excl. Heparin; | For treatment, in combination with heparin, of acute coronary syndrome, including patients who are to be managed medically and those undergoing PTCA or atherectomy. |
| FDBD00652 | Perindopril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Lipid Modifying Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; ACE Inhibitors and Calcium Channel Blockers; | For the treatment of mild to moderate essential hypertension, mild to moderate congestive heart failure, and to reduce the cardiovascular risk of individuals with hypertension or post-myocardial infarction and stable coronary disease. |
| FDBD00668 | Pentoxifylline |
|
Platelet Aggregation Inhibitors; Phosphodiesterase Inhibitors; Vasodilator Agents; Free Radical Scavengers; Radiation-Protective Agents; Hematologic Agents; Hemorrheologic Agents; Cardiovascular System; Peripheral Vasodilators; Purine Derivatives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; | For the treatment of patients with intermittent lameness or immobility arising from chronic occlusive arterial disease of the limbs. |
| FDBD00674 | Phenylbutazone |
|
Anti-Inflammatory Agents, Non-Steroidal; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; Butylpyrazolidines; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; | For the treatment of backache and ankylosing spondylitis. |
| FDBD00677 | Sodium lauryl sulfate |
|
Surface-Active Agents; | SLS is used as a surfactant in shampoos and toothpastes. SLS also has microbicidal activities against both enveloped (Herpes simplex viruses, HIV-1, Semliki Forest virus) and nonenveloped (papillomaviruses, reovirus, rotavirus and poliovirus) viruses, although it has not been approved for this use. |
| FDBD00702 | Dobutamine |
|
Sympathomimetics; Cardiotonic Agents; Adrenergic beta-1 Receptor Agonists; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Beta2 Agonists; | For inotropic support in the short- term treatment of patients with cardiac decompensation due to depressed contractility resulting either from organic heart disease or from cardiac surgical procedures. |
| FDBD00736 | Eprosartan |
|
Cardiovascular System; Angiotensin II Antagonists, Plain; Agents Acting on the Renin-Angiotensin System; Angiotensin II Antagonists and Diuretics; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Angiotensin II Receptor Antagonists; | For the management of hypertension alone or in combination with other classes of antihypertensive agents. Also used as a first-line agent in the treatment of diabetic nephropathy, as well as a second-line agent in the treatment of congestive heart failure (only in those intolerant of ACE inhibitors). |
| FDBD00738 | Chlorhexidine |
|
Dermatologic Agents; Anti-Infective Agents; Anti-Infective Agents, Local; Disinfectants; Mouthwashes; Blood and Blood Forming Organs; Respiratory System; Ophthalmologicals; Sensory Organs; Throat Preparations; Alimentary Tract and Metabolism; Stomatological Preparations; Dermatologicals; Blood Substitutes and Perfusion Solutions; Irrigating Solutions; Antiinfectives; Antiinfectives and Antiseptics for Local Oral Treatment; Otologicals; Antiseptics and Disinfectants; Medicated Dressings With Antiinfectives; Medicated Dressings; Ophthalmological and Otological Preparations; Biguanides and Amidines; Antiseptics; | For reduction of pocket depth in patients with adult periodontitis, used as an adjunct to scaling and root planing procedures. Also for prevention of dental caries, oropharyngeal decontamination in critically ill patients, hand hygiene in health-care personnel, general skin cleanser, and catheter site preparation and care. |
198 ,
20
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3f_ligand_2_7.mol2 | 4m3f | 1 | -6.83 | C(C(C)C)C | 5 |
| 3cvk_ligand_2_5.mol2 | 3cvk | 1 | -6.80 | C(C(C)(C)C)C | 6 |
| 1yt7_ligand_2_51.mol2 | 1yt7 | 1 | -6.59 | C(C(C)(C)C)C | 6 |
| 1gt3_ligand_2_0.mol2 | 1gt3 | 1 | -6.53 | CC(C)CC | 5 |
| 2v12_ligand_3_651.mol2 | 2v12 | 1 | -6.50 | C(C)(C)C(C)C | 6 |
| 2v0z_ligand_3_749.mol2 | 2v0z | 1 | -6.49 | CC(C)C(C)C | 6 |
| 4u82_ligand_3_251.mol2 | 4u82 | 1 | -6.46 | C(C(C)C)C | 5 |
| 4djh_ligand_2_9.mol2 | 4djh | 1 | -6.45 | C(C(C)C)C | 5 |
| 1dmt_ligand_2_26.mol2 | 1dmt | 1 | -6.44 | C(C(C)C)C | 5 |
| 1fbm_ligand_3_16.mol2 | 1fbm | 1 | -6.44 | C(C)(C)CC | 5 |
2388 ,
239
