Common name
3-ethyl-1H-benzimidazol-2-one
IUPAC name
3-ethyl-1H-benzimidazol-2-one
SMILES
O=c1n(c2c([nH]1)cccc2)CC
Common name
3-ethyl-1H-benzimidazol-2-one
IUPAC name
3-ethyl-1H-benzimidazol-2-one
SMILES
O=c1n(c2c([nH]1)cccc2)CC
INCHI
InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
FORMULA
C9H10N2O
Common name
3-ethyl-1H-benzimidazol-2-one
IUPAC name
3-ethyl-1H-benzimidazol-2-one
Molecular weight
162.189
clogP
-1.527
clogS
-2.122
Frequency
0.0007
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
2
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01030 | Domperidone |
|
Antiprotozoal Agents; Antiemetics; Dopamine Antagonists; Alimentary Tract and Metabolism; Antiparasitic Products, Insecticides and Repellents; Agents Against Protozoal Diseases; Drugs for Functional Gastrointestinal Disorders; Propulsives; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For management of dyspepsia, heartburn, epigastric pain, nausea, and vomiting. |
| FDBD01346 | Flibanserin |
|
Genito Urinary System and Sex Hormones; CYP3A4 Inhibitors; | For the treatment of hypoactive sexual desire disorder (HSDD) in premenopausal women. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hnb_ligand_3_52.mol2 | 3hnb | 0.803571 | -5.98 | N1([C@H](N(c2c1cccc2)CC)[NH3+])C | 13 |
| 4mw5_ligand_3_34.mol2 | 4mw5 | 0.703704 | -7.37 | C(C)NC(=O)Nc1ccccc1 | 12 |
| 4mvx_ligand_3_12.mol2 | 4mvx | 0.703704 | -7.35 | CCNC(=O)Nc1ccccc1 | 12 |
| 4ekg_ligand_3_28.mol2 | 4ekg | 0.703704 | -7.24 | N(C(=O)NCC)c1ccccc1 | 12 |
| 4eki_ligand_3_36.mol2 | 4eki | 0.703704 | -7.20 | N(C(=O)NCC)c1ccccc1 | 12 |
100 ,
11
