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 |
|---|---|---|---|---|
| FDBD00232 | Nitisinone |
|
Enzyme Inhibitors; Alimentary Tract and Metabolism; Various Alimentary Tract and Metabolism Products; | Used as an adjunct to dietary restriction of tyrosine and phenylalanine in the treatment of hereditary tyrosinemia type 1. |
| FDBD00273 | Nimodipine |
|
Antihypertensive Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; CYP3A4 Inhibitors; | For use as an adjunct to improve neurologic outcome following subarachnoid hemorrhage (SAH) from ruptured intracranial berry aneurysms by reducing the incidence and severity of ischemic deficits. |
| FDBD00281 | Nisoldipine |
|
Antihypertensive Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypertension. It may be used alone or in combination with other antihypertensive agents. |
| FDBD00322 | Chloramphenicol |
|
Anti-Bacterial Agents; Protein Synthesis Inhibitors; Anti-Acne Preparations; Antibiotics; Ophthalmologicals; Sensory Organs; Genito Urinary System and Sex Hormones; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Anti-Acne Preparations for Topical Use; Antiinfectives; Antiinfectives for Treatment of Acne; Antibacterials for Intramammary Use; Otologicals; Antibiotics for Topical Use; Ophthalmological and Otological Preparations; Amphenicols; Amphenicols for Intramammary Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | Used in treatment of cholera, as it destroys the vibrios and decreases the diarrhea. It is effective against tetracycline-resistant vibrios. It is also used in eye drops or ointment to treat bacterial conjunctivitis. |
| FDBD00372 | Flutamide |
|
Antineoplastic Agents, Hormonal; Androgen Antagonists; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Androgens; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; | For the management of locally confined Stage B2-C and Stage D2 metastatic carcinoma of the prostate. |
| FDBD00397 | Lercanidipine |
|
Antihypertensive Agents; Calcium Channel Blockers; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Angiotensin II Antagonists and Calcium Channel Blockers; ACE Inhibitors and Calcium Channel Blockers; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of Hypertension, management of angina pectoris and Raynaud's syndrome. |
| FDBD00487 | Nicardipine |
|
Antihypertensive Agents; Anti-Arrhythmia Agents; Vasodilator Agents; Calcium Channel Blockers; Adrenergic alpha-1 Receptor Antagonists; Dihydropyridines; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Used for the management of patients with chronic stable angina and for the treatment of hypertension. |
| FDBD00530 | Nilutamide |
|
Antineoplastic Agents; Androgen Antagonists; Antineoplastic and Immunomodulating Agents; Endocrine Therapy; Hormone Antagonists and Related Agents; Anti-Androgens; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; | For use in combination with surgical castration for the treatment of metastatic prostate cancer involving distant lymph nodes, bone, or visceral organs (Stage D2). |
| FDBD00905 | Nitrendipine |
|
Antihypertensive Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors and Calcium Channel Blockers; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of mild to moderate hypertension. |
| FDBD00964 | Nifedipine |
|
Vasodilator Agents; Calcium Channel Blockers; Tocolytic Agents; Dihydropyridines; Cardiovascular System; Dihydropyridine Derivatives; Selective Calcium Channel Blockers With Mainly Vascular Effects; Calcium Channel Blockers and Diuretics; 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 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; Combined Inducers of CYP3A4 and P-glycoprotein; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the management of vasospastic angina, chronic stable angina, hypertension, and Raynaud's phenomenon. May be used as a first line agent for left ventricular hypertrophy and isolated systolic hypertension (long-acting agents). |
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
