Common name
cumene
IUPAC name
cumene
SMILES
C(c1ccccc1)(C)C
Common name
cumene
IUPAC name
cumene
SMILES
C(c1ccccc1)(C)C
INCHI
InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
FORMULA
C9H12
Common name
cumene
IUPAC name
cumene
Molecular weight
120.192
clogP
2.828
clogS
-2.414
Frequency
0.0045
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00804 | Felbamate |
|
Anticonvulsants; Nervous System; Antiepileptics; Cytochrome P-450 CYP2C19 Inducers; CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For use only in those patients who respond inadequately to alternative treatments and whose epilepsy is so severe that a substantial risk of aplastic anemia and/or liver failure is deemed acceptable in light of the benefits conferred by its use. |
| FDBD01416 | Tyloxapol |
|
Surface-Active Agents; Expectorants; Detergents; Cough and Cold Preparations; Respiratory System; | Used as a surfactant to aid liquefaction and removal of mucopurulent (containing mucus and pus) bronchopulmonary secretions, administered by inhalation through a nebulizer or with a stream of oxygen. Also investigated for use/treatment in cystic fibrosis and pediatric indications. |
| FDBD01456 | Fospropofol |
|
Hypnotics and Sedatives; | For monitored anaesthesia care sedation in patients undergoing diagnostic procedures like bronchoscopy and colonscopy or minor surgical procedures like arthroscopy and bunionectomy. |
| FDBD01500 | Pralatrexate |
|
Antineoplastic Agents; Immunosuppressive Agents; Antimetabolites; Antineoplastic and Immunomodulating Agents; Folic Acid Analogues; | Treatment of relapsed or refractory peripheral T-cell lymphoma. |
| FDBD01645 | Netupitant |
|
Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Netupitant is an antiemitic drug approved by the FDA in October 2014 for use in combination with palonosetron for the prevention of acute and delayed vomiting and nausea associated with cancer chemotherapy including highly emetogenic chemotherapy. |
| FDBD01903 | isoprocarb |
|
Insecticide | Insecticide |
| FDBD02304 | etofenprox |
|
Insecticide | Insecticide |
| FDBD02306 | halfenprox |
|
Insecticide | Insecticide |
| FDBD02356 | bromobutide |
|
Herbicide | Herbicide |
| FDBD02771 | cumyluron |
|
Herbicide | Herbicide |
13 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2gpp_ligand_1_1.mol2 | 2gpp | 1 | -7.66 | c1(ccccc1)C(C)C | 9 |
| 2zas_ligand_1_1.mol2 | 2zas | 1 | -7.61 | C(C)(C)c1ccccc1 | 9 |
| 2p7g_ligand_1_0.mol2 | 2p7g | 1 | -7.54 | c1ccc(cc1)C(C)C | 9 |
| 4w54_ligand.mol2 | 4w54 | 1 | -7.52 | C(C)c1ccccc1 | 9 |
| 1mh5_ligand_2_0.mol2 | 1mh5 | 1 | -7.43 | CCc1ccccc1 | 8 |
| 186l_ligand_2_0.mol2 | 186l | 1 | -7.41 | C(c1ccccc1)C | 8 |
| 4w57_ligand_2_0.mol2 | 4w57 | 1 | -7.41 | CCc1ccccc1 | 8 |
1045 ,
105
