Common name
toluene
IUPAC name
toluene
SMILES
c1(ccccc1)C
Common name
toluene
IUPAC name
toluene
SMILES
c1(ccccc1)C
INCHI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
FORMULA
C7H8
Common name
toluene
IUPAC name
toluene
Molecular weight
92.138
clogP
2.443
clogS
-1.933
Frequency
0.1268
HBond Acceptor
0
HBond Donor
0
Total PolarSurface Area
0
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00838 | Nandrolone phenpropionate |
|
Anabolic Agents; | For the treatment of refractory deficient red cell production anemias, breast carcinoma, hereditary angioedema, antithrombin III deficiency, fibrinogen excess, growth failure and Turner's syndrome. It is also indicated in the prophylaxis of hereditary angioedema. |
| FDBD00839 | Dimenhydrinate |
|
Histamine H1 Antagonists; Antiemetics; | Used for treating vertigo, motion sickness, and nausea associated with pregnancy. |
| FDBD00866 | Cinacalcet |
|
Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Anti-Parathyroid Agents; Calcium Homeostasis; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Calcimimetic Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of secondary hyperparathyroidism in patients with Chronic Kidney Disease who are on hemodialysis or peritoneal dialysis. Also for the treatment of hypercalcemia in patients with parathyroid carcinoma. |
| FDBD00870 | Glyburide |
|
Hypoglycemic Agents; Anti-Arrhythmia Agents; Drugs Used in Diabetes; Alimentary Tract and Metabolism; Blood Glucose Lowering Drugs, Excl. Insulins; Sulfonylureas; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indicated as an adjunct to diet to lower the blood glucose in patients with NIDDM whose hyperglycemia cannot be satisfactorily controlled by diet alone. |
| FDBD00882 | Irbesartan |
|
Antihypertensive Agents; Angiotensin II Type 1 Receptor Blockers; Angiotensin Receptor Antagonists; Cardiovascular System; Angiotensin II Antagonists, Plain; Agents Acting on the Renin-Angiotensin System; Angiotensin II Antagonists and Diuretics; Angiotensin II Antagonists and Calcium Channel Blockers; 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; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Angiotensin II Receptor Antagonists; | For the treatment of hypertension, as well as diabetic nephropathy with an elevated serum creatinine and proteinuria (>300 mg/day) in patients with type 2 diabetes and hypertension. Irbesartan is also used as a second line agent in the treatment of congestive heart failure. |
| FDBD00889 | Tolterodine |
|
Muscarinic Antagonists; Anti-Incontinence Agents; Antispasmodics; Muscle Relaxants, Genitourinary; Genito Urinary System and Sex Hormones; Drugs for Urinary Frequency and Incontinence; Cytochrome P-450 CYP2C9 Inhibitors; Urological Agents; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of overactive bladder (with symptoms of urinary frequency, urgency, or urge incontinence). |
| FDBD00890 | Selegiline |
|
Antiparkinson Agents; Neuroprotective Agents; Monoamine Oxidase Inhibitors; Antidyskinetics; Dopaminergics; Nervous System; Antidepressants; Psychoanaleptics; Anti-Parkinson Drugs; Dopaminergic Agents; Monoamine Oxidase B Inhibitors; 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; 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; | Monotherapy for initial treatment of Parkinson's disease, as well as an adjunct therapy in patients with a decreased response to levodopa/carbadopa. Also used for the palliative treatment of mild to moderate Alzheimer's disease and at higher doses, for the treatment of depression. |
| FDBD00894 | Melphalan |
|
Antineoplastic Agents; Immunosuppressive Agents; Antineoplastic Agents, Alkylating; Alkylating Agents; Myeloablative Agonists; Antineoplastic and Immunomodulating Agents; Nitrogen Mustard Analogues; | For the palliative treatment of multiple myeloma and for the palliation of non-resectable epithelial carcinoma of the ovary. Has also been used alone or as part of various chemotherapeutic regimens as an adjunct to surgery in the treatment of breast cancer, alone or in combination regimens for palliative treatment of locally recurrent or unresectable in-transit metastatic melanoma of the extremities, as well as for the treatment of amyloidosis with prednisone. |
| FDBD00902 | Ibuprofen |
|
For symptomatic treatment of rheumatoid arthritis, juvenile rheumatoid arthritis and osteoarthritis. May be used to treat mild to moderate pain and for the management of dysmenorrhea. May be used to reduce fever. Has been used with some success for treating ankylosing spondylitis, gout and psoriatic arthritis. May reduce pain, fever and inflammation of pericarditis. May be used IV with opiates to relieve moderate to severe pain. Ibuprofen lysine may be used IV to treat patent ductus arteriosus (PDA) in premature neonates. | |
| FDBD00904 | Benzylpenicillin |
|
Anti-Bacterial Agents; Penicillins; Antibiotics; Ophthalmologicals; Sensory Organs; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antiinfectives; Antibacterials for Intramammary Use; Beta-Lactam Antibacterials, Penicillins; Beta-Lactam Antibacterials, Penicillins, for Intramammary Use; Beta-Lactamase Sensitive Penicillins; | For use in the treatment of severe infections caused by penicillin G-susceptible microorganisms when rapid and high penicillin levels are required such as in the treatment of septicemia, meningitis, pericarditis, endocarditis and severe pneumonia. |
369 ,
37
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4i7k_ligand_frag_0.mol2 | 4i7k | 1 | -7.31 | Cc1ccccc1 | 7 |
| 4i7k_ligand.mol2 | 4i7k | 1 | -7.31 | Cc1ccccc1 | 8 |
| 4w53_ligand_frag_0.mol2 | 4w53 | 1 | -7.31 | Cc1ccccc1 | 7 |
| 4w53_ligand.mol2 | 4w53 | 1 | -7.31 | Cc1ccccc1 | 8 |
| 1usi_ligand_1_1.mol2 | 1usi | 1 | -7.29 | c1(ccccc1)C | 7 |
| 4w55_ligand_1_1.mol2 | 4w55 | 1 | -7.29 | Cc1ccccc1 | 7 |
| 3gkz_ligand_1_1.mol2 | 3gkz | 1 | -7.24 | Cc1ccccc1 | 7 |
| 4gqp_ligand_1_1.mol2 | 4gqp | 1 | -7.24 | Cc1ccccc1 | 7 |
| 1mh5_ligand_1_0.mol2 | 1mh5 | 1 | -7.22 | Cc1ccccc1 | 7 |
2592 ,
260
