Common name
nitrobenzene
IUPAC name
nitrobenzene
SMILES
O=N(=O)c1ccccc1
Common name
nitrobenzene
IUPAC name
nitrobenzene
SMILES
O=N(=O)c1ccccc1
INCHI
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
FORMULA
C6H5NO2
Common name
nitrobenzene
IUPAC name
nitrobenzene
Molecular weight
123.109
clogP
0.096
clogS
-1.454
Frequency
0.0134
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
34.14
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01065 | Dantrolene |
|
Muscle Relaxants, Central; Musculo-Skeletal System; Muscle Relaxants; Dantrolene and Derivatives; Muscle Relaxants, Directly Acting Agents; CYP3A4 Inhibitors; | For use along with appropriate supportive measures for the management of the fulminant hypermetabolism of skeletal muscle characteristic of malignant hyperthermia crises in patients of all ages. Also used preoperatively, and sometimes postoperatively, to prevent or attenuate the development of clinical and laboratory signs of malignant hyperthermia in individuals judged to be malignant hyperthermia susceptible. |
| FDBD01193 | Acenocoumarol |
|
Anticoagulants; Antithrombotic Agents; Blood and Blood Forming Organs; Vitamin K Antagonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | For the treatment and prevention of thromboembolic diseases. More specifically, it is indicated for the for the prevention of cerebral embolism, deep vein thrombosis, pulmonary embolism, thromboembolism in infarction and transient ischemic attacks. It is used for the treatment of deep vein thrombosis and myocardial infarction. |
| FDBD01318 | Nimesulide |
|
Anti-Inflammatory Agents, Non-Steroidal; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products, Non-Steroids; Antiinflammatory and Antirheumatic Products; Antiinflammatory Preparations, Non-Steroids for Topical Use; Topical Products for Joint and Muscular Pain; | For the treatment of acute pain, the symptomatic treatment of osteoarthritis and primary dysmenorrhoea in adolescents and adults above 12 years old. |
| FDBD01452 | Nilvadipine |
|
Calcium Channel Blockers; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the management of vasospastic angina, chronic stable angina and hypertension. |
| FDBD01754 | Barnidipine |
|
Calcium Channel Blockers; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; | For the treatment of hypertension and chronic stable angina. |
| FDBD01755 | Aranidipine |
|
; | For the treatment of hypertension. |
| FDBD01756 | Azelnidipine |
|
; | For the treatment of hypertension. |
| FDBD01757 | Benidipine |
|
Calcium Channel Blockers; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; | For the treatment of hypertension. |
| FDBD01758 | Cilnidipine |
|
Calcium Channel Blockers; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; | For the treatment of hypertension. |
| FDBD01759 | Efonidipine |
|
; | For the treatment of hypertension. |
39 ,
4
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1kel_ligand_frag_0.mol2 | 1kel | 1 | -7.14 | c1c(cccc1)N(=O)=O | 9 |
| 1yej_ligand_frag_0.mol2 | 1yej | 1 | -7.08 | c1ccc(cc1)N(=O)=O | 9 |
| 1yei_ligand_frag_0.mol2 | 1yei | 1 | -7.07 | c1ccc(cc1)N(=O)=O | 9 |
| 3g4g_ligand_frag_1.mol2 | 3g4g | 1 | -7.07 | c1(ccccc1)N(=O)=O | 9 |
| 3iad_ligand_frag_0.mol2 | 3iad | 1 | -7.03 | c1cc(ccc1)N(=O)=O | 9 |
| 3b66_ligand_frag_0.mol2 | 3b66 | 1 | -6.98 | c1cc(ccc1)N(=O)=O | 9 |
| 3az8_ligand_frag_0.mol2 | 3az8 | 1 | -6.96 | c1cc(ccc1)N(=O)=O | 9 |
| 1ct8_ligand_frag_11.mol2 | 1ct8 | 1 | -6.93 | c1ccc(cc1)N(=O)=O | 9 |
| 3g45_ligand_frag_1.mol2 | 3g45 | 1 | -6.93 | c1cc(ccc1)N(=O)=O | 9 |
115 ,
12
