Common name
methyl acetate
IUPAC name
methyl acetate
SMILES
O(C(=O)C)C
Common name
methyl acetate
IUPAC name
methyl acetate
SMILES
O(C(=O)C)C
INCHI
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
FORMULA
C3H6O2
Common name
methyl acetate
IUPAC name
methyl acetate
Molecular weight
74.079
clogP
-0.072
clogS
-0.209
Frequency
0.0151
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
26.3
Number of Rings
0
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01441 | Dexmethylphenidate |
|
Central Nervous System Stimulants; Dopamine Uptake Inhibitors; Nervous System; Psychoanaleptics; Centrally Acting Sympathomimetics; Psychostimulants, Agents Used for Adhd and Nootropics; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Dexmethylphenidate is used as a treatment for ADHD, ideally in conjunction with psychological, educational, behavioral or other forms of treatment. |
| FDBD01478 | Difluprednate |
|
Anti-Inflammatory Agents; Glucocorticoids; Corticosteroids; Dermatologicals; Corticosteroids, Potent (Group III); Corticosteroids, Plain; Corticosteroids, Dermatological Preparations; | For the treatment of inflammation and pain associated with ocular surgery. |
| FDBD01523 | Roxatidine acetate |
|
Anti-Ulcer Agents; Alimentary Tract and Metabolism; Drugs for Peptic Ulcer and Gastro-Oesophageal Reflux Disease (Gord); Drugs for Acid Related Disorders; H2 Antagonists; | For the treatment of disorders of the upper gastro-intestinal region that are due to an excess of hydrochloric acid in the gastric juice, i.e. duodenal ulcers, benign gastric ulcers. Also for prophylaxis of recurrent gastric and duodenal ulcers. |
| FDBD01541 | Acetylcarnitine |
|
Acetylcarnitine is not approved for any indication in the United states and Canada, but it is approved and indicated in Italy for cerebrovascular disorders, mental function disorders, peripheral nerve disorders, diabetic neuropathy, and nutritional supplementation; Portugal for mental function disorders; Argentina for cerebral vasculopathy, nutritional supplementation, and peripheral neuropathy; Chile for dementia; Philippines for cerebrovascular disorders and mental function disorders; Australia for nutritional supplementation; and India for nutritional supplementation to increase sperm count. Acetylcarnitine also has several potential therapeutic indications for which it is still being investigated: in Norway, acetylcarnitine is in a phase IV trial for prophylactic treatment of migraines; in Italy acetylcarnitine is in a phase II trial for use in patients with type 2 Diabetes Mellitus, a phase III trial for alleviating fatigue in patients with chronic hepatitis C, and for use in patients with Minimal Hepatic Encephalopathy; in the United States acetylcarnitine is in a phase II trial for the neurodegenerative disorder Progressive Supranuclear Palsy, a phase II and III trial for reducing peripheral neuropathy in cancer patients as an adjunct to chemotherapy, a phase I and II trial for treating patients in septic shock, a phase II trial for bipolar depression, a phase II trial to reduce oxidative stress in patients with Sickle Cell disease, a phase I and II trial for chronic fatigue syndrome, and a study for preventing nerve damage in HIV patients; in China acetylcarnitine is in a phase III trial for reducing peripheral neuropathy in cancer patients as an adjunct to chemotherapy; in the United Kingdom acetylcarnitine is being investigated for preventing nerve damage in HIV patients; and in Israel acetylcarnitine is being studied for the treatment of male infertility. | |
| FDBD01570 | Glycerol Phenylbutyrate |
|
Ammonia Detoxicants; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; | Glycerol phenylbutyrate is a nitrogen-binding agent for the chronic management of adult and pediatric patients |
| FDBD01711 | Uridine triacetate |
|
; | For the treatment of hereditary orotic aciduria. |
| FDBD02195 | butonate |
|
Insecticide | Insecticide |
| FDBD02303 | valerate |
|
Insecticide | Insecticide |
| FDBD02343 | plifenate |
|
Insecticide | Insecticide |
| FDBD02381 | tiafenacil |
|
Herbicide | Herbicide |
44 ,
5
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kot_ligand_frag_3.mol2 | 4kot | 1 | -5.74 | COC(=O)C | 5 |
| 4kox_ligand_frag_1.mol2 | 4kox | 1 | -5.74 | COC(=O)C | 5 |
| 2rin_ligand_frag_2.mol2 | 2rin | 1 | -5.70 | COC(=O)C | 5 |
| 1p6d_ligand_1_6.mol2 | 1p6d | 1 | -5.69 | COC(=O)C | 5 |
| 1p6e_ligand_1_5.mol2 | 1p6e | 1 | -5.62 | COC(=O)C | 5 |
| 4nwc_ligand_frag_4.mol2 | 4nwc | 1 | -5.61 | CC(=O)OC | 5 |
| 2xz5_ligand_frag_2.mol2 | 2xz5 | 1 | -5.60 | COC(=O)C | 5 |
| 3e3c_ligand_1_4.mol2 | 3e3c | 1 | -5.56 | COC(=O)C | 5 |
| 3is9_ligand_1_8.mol2 | 3is9 | 1 | -5.55 | CC(=O)OC | 5 |
139 ,
14
