Common name
ethyl acetate
IUPAC name
ethyl acetate
SMILES
O(C(=O)C)CC
Common name
ethyl acetate
IUPAC name
ethyl acetate
SMILES
O(C(=O)C)CC
INCHI
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
FORMULA
C4H8O2
Common name
ethyl acetate
IUPAC name
ethyl acetate
Molecular weight
88.105
clogP
0.282
clogS
-0.647
Frequency
0.0127
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| 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. |
| 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. |
| 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. |
| FDBD00833 | Cyclopentolate |
|
Muscarinic Antagonists; Parasympatholytics; Mydriatics; Ophthalmologicals; Sensory Organs; Anticholinergics; Mydriatics and Cycloplegics; | Used mainly to produce mydriasis and cycloplegia for diagnostic purposes. |
| FDBD01033 | Iophendylate |
|
Contrast Media; | Iophendylate is used as a contrast agent to locate spinal tumors. |
| FDBD01072 | Levomethadyl Acetate |
|
Analgesics, Opioid; Narcotics; Nervous System; Drugs Used in Addictive Disorders; Drugs Used in Opioid Dependence; CYP3A4 Inhibitors; | For the treatment and management of opiate dependence. It is sometimes used to treat severe pain in terminal patients. |
| FDBD01144 | Cilazapril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; | Cilazapril is an ACE inhibtor class drug used in the treatment of hypertension and heart failure. |
| FDBD01148 | Spirapril |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; | Spirapril is an ACE inhibitor class drug used to treat hypertension. |
| FDBD01207 | Methadyl Acetate |
|
Analgesics, Opioid; Narcotics; | Used mainly in the treatment of narcotic dependence. |
| FDBD01293 | Acetylcholine |
|
Vasodilator Agents; Parasympathomimetics; Cholinergic Agonists; Cholinergic Agents; Ophthalmologicals; Sensory Organs; Antiglaucoma Preparations and Miotics; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Used to obtain miosis of the iris in seconds after delivery of the lens in cataract surgery, in penetrating keratoplasty, iridectomy and other anterior segment surgery where rapid miosis may be required. |
37 ,
4
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2rin_ligand_1_1.mol2 | 2rin | 1 | -6.09 | CCOC(=O)C | 6 |
| 1p6d_ligand_2_65.mol2 | 1p6d | 1 | -6.02 | C(OC(=O)C)C | 6 |
| 1p6e_ligand_2_46.mol2 | 1p6e | 1 | -5.98 | CCOC(=O)C | 6 |
| 1p6d_ligand_2_55.mol2 | 1p6d | 1 | -5.93 | C(OC(=O)C)C | 6 |
| 2xz5_ligand_1_1.mol2 | 2xz5 | 1 | -5.89 | CCOC(=O)C | 6 |
| 1p6e_ligand_2_37.mol2 | 1p6e | 1 | -5.83 | CCOC(=O)C | 6 |
| 4tnw_ligand_2_34.mol2 | 4tnw | 1 | -5.80 | CC(=O)OCC | 6 |
| 2ha2_ligand_2_0.mol2 | 2ha2 | 1 | -5.77 | CCOC(=O)C | 6 |
181 ,
19
