Common name
propane
IUPAC name
propane
SMILES
C(C)C
Common name
propane
IUPAC name
propane
SMILES
C(C)C
INCHI
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
FORMULA
C3H8
Common name
propane
IUPAC name
propane
Molecular weight
44.096
clogP
0.450
clogS
-0.824
Frequency
0.2412
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
0
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00706 | Clofazimine |
|
Anti-Inflammatory Agents; Anti-Inflammatory Agents, Non-Steroidal; Leprostatic Agents; Coloring Agents; Antimycobacterials; Dyes; Antiinfectives for Systemic Use; Drugs for Treatment of Lepra; CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of lepromatous leprosy, including dapsone-resistant lepromatous leprosy and lepromatous leprosy complicated by erythema nodosum leprosum. |
| FDBD00710 | Perphenazine |
|
Antipsychotic Agents; Dopamine Antagonists; Phenothiazines; Nervous System; Psycholeptics; Phenothiazines With Piperazine Structure; 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; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For use in the management of the manifestations of psychotic disorders and for the control of severe nausea and vomiting in adults. |
| FDBD00722 | Vardenafil |
|
Vasodilator Agents; Phosphodiesterase 5 Inhibitors; Anti-Impotence Agents; Genito Urinary System and Sex Hormones; Drugs Used in Erectile Dysfunction; Urological Agents; CYP3A4 Inhibitors; | Used for the treatment of erectile dysfunction. |
| FDBD00725 | Benzphetamine |
|
Adrenergic Agents; Adrenergic Uptake Inhibitors; Central Nervous System Stimulants; Dopamine Agents; Dopamine Uptake Inhibitors; Sympathomimetics; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; Alpha2 Agonists; | For the management of exogenous obesity as a short term adjunct (a few weeks) in a regimen of weight reduction based on caloric restriction. |
| 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. |
| 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). |
| FDBD00737 | Sirolimus |
|
Immunosuppressive Agents; Antifungal Agents; Anti-Bacterial Agents; Antibiotics, Antineoplastic; Macrolides; Antineoplastic and Immunomodulating Agents; Ophthalmologicals; Sensory Organs; Selective Immunosuppressants; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the prophylaxis of organ rejection in patients receiving renal transplants. |
| 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. |
| FDBD00741 | Quinapril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; | For the treatment of hypertension and as adjunct therapy in the treatment of congestive heart failure. May also be used to slow the rate of progression of renal disease in hypertensive individuals with diabetes mellitus and microalbuminuria or overt nephropathy. |
| FDBD00746 | Bumetanide |
|
Diuretics; Sodium Potassium Chloride Symporter Inhibitors; Cardiovascular System; Sulfonamides, Plain; High-Ceiling Diuretics; High-Ceiling Diuretics and Potassium-Sparing Agents; | For the treatment of edema associated with congestive heart failure, hepatic and renal disease including the nephrotic syndrome. |
702 ,
71
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4m3f_ligand_1_3.mol2 | 4m3f | 1 | -6.56 | CC(C)C | 4 |
| 3cvk_ligand_1_3.mol2 | 3cvk | 1 | -6.55 | CC(C)(C)C | 5 |
| 1usk_ligand_1_1.mol2 | 1usk | 1 | -6.54 | CC(C)C | 4 |
| 4hmk_ligand_1_1.mol2 | 4hmk | 1 | -6.53 | CC(C)C | 4 |
| 3f3e_ligand_1_1.mol2 | 3f3e | 1 | -6.51 | C(C)(C)C | 4 |
| 3gjd_ligand_1_1.mol2 | 3gjd | 1 | -6.50 | CC(C)C | 4 |
| 4hod_ligand_1_1.mol2 | 4hod | 1 | -6.48 | CC(C)C | 4 |
| 1yt7_ligand_1_7.mol2 | 1yt7 | 1 | -6.46 | CC(C)(C)C | 5 |
6909 ,
691
