Common name
ethyl propanoate
IUPAC name
ethyl propanoate
SMILES
C(C)C(=O)OCC
Common name
ethyl propanoate
IUPAC name
ethyl propanoate
SMILES
C(C)C(=O)OCC
INCHI
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
FORMULA
C5H10O2
Common name
ethyl propanoate
IUPAC name
ethyl propanoate
Molecular weight
102.132
clogP
0.671
clogS
-1.078
Frequency
0.0086
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00067 | Ramipril |
|
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 management of mild to severe hypertension. May be used to reduce cardiovascular mortality following myocardial infarction in hemodynamically stable individuals who develop clinical signs of congestive heart failure within a few days following myocardial infarction. To reduce the rate of death, myocardial infarction and stroke in individuals at high risk of cardiovascular events. May be used to slow the progression of renal disease in individuals with hypertension, diabetes mellitus and microalubinuria or overt nephropathy. |
| FDBD00090 | Succinylcholine |
|
Neuromuscular Depolarizing Agents; Muscle Relaxants, Skeletal; Musculo-Skeletal System; Muscle Relaxants; Choline Derivatives; Muscle Relaxants, Peripherally Acting Agents; | Used in surgical procedures where a rapid onset and brief duration of muscle relaxation is needed (includes intubation, endoscopies, and ECT). |
| FDBD00389 | Trandolapril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Calcium Channel Blockers; | For the treatment of mild to moderate hypertension, as an adjunct in the treatment of congestive heart failure (CHF), to improve survival following myocardial infarction (MI) in individuals who are hemodynamically stable and demonstrate symptoms of left ventricular systolic dysfunction or signs of CHF within a few days following acute MI, and to slow progression of renal disease in hypertensive patients with diabetes mellitus and microalbuminuria or overt nephropathy. |
| FDBD00409 | Benazepril |
|
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. It may be used alone or in combination with thiazide diuretics. |
| FDBD00449 | Enalapril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; ACE Inhibitors and Calcium Channel Blockers; CYP3A4 Inhibitors; | For the treatment of essential or renovascular hypertension and symptomatic congestive heart failure. It may be used alone or in combination with thiazide diuretics. |
| FDBD00512 | Dextropropoxyphene |
|
Analgesics; Analgesics, Opioid; Narcotics; Antitussive Agents; Nervous System; Opioids; Diphenylpropylamine Derivatives; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the relief of mild to moderate pain. |
| FDBD00553 | Mycophenolate mofetil |
|
Immunosuppressive Agents; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For the prophylaxis of organ rejection in patients receiving allogeneic renal, cardiac or hepatic transplants. Mycophenolate mofetil should be used concomitantly with cyclosporine and corticosteroids. |
| FDBD00556 | Moexipril |
|
Angiotensin-Converting Enzyme Inhibitors; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; | For the treatment of hypertension. |
| FDBD00571 | Porfimer |
|
Antineoplastic Agents; Dermatologic Agents; Photosensitizing Agents; Antineoplastic and Immunomodulating Agents; Sensitizers Used in Photodynamic/radiation Therapy; | Indicated in the treatment of esophageal cancer. |
| FDBD00635 | Malathion |
|
Cholinesterase Inhibitors; Insecticides; Ectoparasiticides for Topical Use, Incl. Insecticides; Ectoparaciticides, Insecticides and Repellents; Antiparasitic Products, Insecticides and Repellents; Ectoparasiticides, Incl. Scabicides; Ectoparasiticides, Incl. Scabicides, Insecticides and Repellents; Organophosphorous Compounds; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); | For patients infected with Pediculus humanus capitis (head lice and their ova) of the scalp hair. |
25 ,
3
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p6d_ligand_4_1325.mol2 | 1p6d | 1 | -6.51 | C(OC(=O)CC)(C)C | 8 |
| 1p6e_ligand_4_671.mol2 | 1p6e | 1 | -6.42 | CC(C)OC(=O)CC | 8 |
| 1p6d_ligand_3_395.mol2 | 1p6d | 1 | -6.18 | C(OC(=O)CC)C | 7 |
| 1p6e_ligand_3_244.mol2 | 1p6e | 1 | -6.12 | CCOC(=O)CC | 7 |
| 1p6d_ligand_3_350.mol2 | 1p6d | 1 | -6.09 | C(OC(=O)CC)C | 7 |
| 4tnw_ligand_3_158.mol2 | 4tnw | 1 | -5.99 | CCC(=O)OCC | 7 |
| 1p6e_ligand_3_208.mol2 | 1p6e | 1 | -5.97 | CCOC(=O)CC | 7 |
| 5d1r_ligand_2_16.mol2 | 5d1r | 1 | -5.93 | C(=O)(OC(C)C)CC | 8 |
| 1uvu_ligand_2_2.mol2 | 1uvu | 1 | -5.63 | CCC(=O)OCC | 7 |
| 2alv_ligand_1_11.mol2 | 2alv | 1 | -5.54 | C(C)OC(=O)CC | 7 |
107 ,
11
