Common name
acetic acid
IUPAC name
acetic acid
SMILES
CC(=O)O
Common name
acetic acid
IUPAC name
acetic acid
SMILES
CC(=O)O
INCHI
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
FORMULA
C2H4O2
Common name
acetic acid
IUPAC name
acetic acid
Molecular weight
60.052
clogP
-0.484
clogS
0.534
Frequency
0.0687
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
37.3
Number of Rings
0
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00607 | Gadobenate Dimeglumine |
|
Contrast Media; Paramagnetic Contrast Media; Magnetic Resonance Imaging Contrast Media; | Gadobenate Dimeglumine is an MRI contrast agent used primarily for MR imaging of the liver. It can also be used for MRI of the heart, as well as and central nervous system in adults to visualize lesions with abnormal brain vascularity or abnormalities in the blood brain barrier, the brain, spine, or other associated tissues. |
| FDBD00613 | Etodolac |
|
Anti-Inflammatory Agents, Non-Steroidal; Cyclooxygenase 2 Inhibitors; Musculo-Skeletal System; Acetic Acid Derivatives and Related Substances; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; | For acute and long-term management of signs and symptoms of osteoarthritis and rheumatoid arthritis, as well as for the management of pain. |
| FDBD00631 | Olopatadine |
|
Anti-Allergic Agents; Anti-Inflammatory Agents, Non-Steroidal; Histamine H1 Antagonists; Histamine H1 Antagonists, Non-Sedating; Histamine Antagonists; Respiratory System; Ophthalmologicals; Sensory Organs; Nasal Preparations; Decongestants and Antiallergics; Antiallergic Agents, Excl. Corticosteroids; CYP3A4 Inhibitors; | For the treatment of ocular itching associated with allergic conjunctivitis. |
| 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. |
| FDBD00651 | Gadopentetate dimeglumine |
|
Contrast Media; | For use with magnetic resonance imaging (MRI) in adults, and pediatric patients (2 years of age and older) to visualize lesions with abnormal vascularity in the brain (intracranial lesions), spine and associated tissues as well as lesions with abnormal vascularity in the head and neck. Also used to facilitate the visualization of lesions with abnormal vascularity in the body (excluding the heart). |
| FDBD00715 | Aminolevulinic acid |
|
Antineoplastic Agents; Photosensitizing Agents; Antineoplastic and Immunomodulating Agents; Sensitizers Used in Photodynamic/radiation Therapy; | Aminolevulinic acid plus blue light illumination using a blue light photodynamic therapy illuminator is indicated for the treatment of minimally to moderately thick actinic keratoses of the face or scalp. |
| FDBD00753 | Benzylpenicilloyl Polylysine |
|
Acetamides; | For use as a adjunct in assessing the risk of administering penicillin (benzylpenicillin or penicillin G). |
| FDBD00760 | Ethacrynic acid |
|
Enzyme Inhibitors; Diuretics; Cardiovascular System; High-Ceiling Diuretics; Aryloxyacetic Acid Derivatives; | For the treatment of high blood pressure and edema caused by diseases like congestive heart failure, liver failure, and kidney failure. |
| FDBD00774 | Dinoprostone |
|
For the termination of pregnancy during the second trimester (from the 12th through the 20th gestational week as calculated from the first day of the last normal menstrual period), as well as for evacuation of the uterine contents in the management of missed abortion or intrauterine fetal death up to 28 weeks of gestational age as calculated from the first day of the last normal menstrual period. Also used in the management of nonmetastatic gestational trophoblastic disease (benign hydatidiform mole). Other indications include improving the cervical inducibility (cervical ; |
200 ,
21
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2woq_ligand_frag_4.mol2 | 2woq | 1 | -6.05 | CC(=O)O | 4 |
| 1r9l_ligand_frag_1.mol2 | 1r9l | 1 | -6.04 | CC(=O)O | 4 |
| 4euo_ligand_frag_2.mol2 | 4euo | 1 | -6.04 | CC(=O)O | 4 |
| 2nt7_ligand_frag_3.mol2 | 2nt7 | 1 | -6.02 | CC(=O)O | 4 |
| 2b4l_ligand_frag_1.mol2 | 2b4l | 1 | -6.00 | CC(=O)O | 4 |
| 1d6s_ligand_frag_1.mol2 | 1d6s | 1 | -5.99 | CC(=O)O | 4 |
| 1ibc_ligand_frag_15.mol2 | 1ibc | 1 | -5.99 | CC(=O)O | 4 |
| 1nms_ligand_frag_2.mol2 | 1nms | 1 | -5.99 | CC(=O)O | 4 |
| 2vl1_ligand_frag_2.mol2 | 2vl1 | 1 | -5.99 | CC(=O)O | 4 |
1717 ,
172
