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 |
|---|---|---|---|---|
| FDBD00084 | Betaxolol |
|
Antihypertensive Agents; Adrenergic beta-1 Receptor Antagonists; Sympatholytics; EENT Preparations; Ophthalmologicals; Sensory Organs; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Antiglaucoma Preparations and Miotics; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the management of hypertension. |
| FDBD00092 | Dofetilide |
|
Anti-Arrhythmia Agents; Potassium Channel Blockers; Cardiovascular System; Antiarrhythmics, Class III; Antiarrhythmics, Class I and Iii; Cardiac Therapy; Antiarrythmics, Class I and Iii; CYP3A4 Inhibitors; | For the maintenance of normal sinus rhythm (delay in time to recurrence of atrial fibrillation/atrial flutter [AF/AFl]) in patients with atrial fibrillation/atrial flutter of greater than one week duration who have been converted to normal sinus rhythm. |
| FDBD00100 | Remikiren |
|
Cardiovascular System; Agents Acting on the Renin-Angiotensin System; Renin-Inhibitors; | For the treatment of hypertension and heart failure. |
| FDBD00102 | Torasemide |
|
Antihypertensive Agents; Diuretics; Sodium Potassium Chloride Symporter Inhibitors; Cardiovascular System; Sulfonamides, Plain; High-Ceiling Diuretics; 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 the treatment of edema associated with congestive heart failure, renal disease, or hepatic disease. Also for the treatment of hypertension alone or in combination with other antihypertensive agents. |
| FDBD00105 | Bethanidine |
|
Antihypertensive Agents; Adrenergic Agents; Sympatholytics; Cardiovascular System; Guanidine Derivatives; Antiadrenergic Agents, Peripherally Acting; Alpha2 Agonists; | For the treatment of hypertension. |
| FDBD00110 | Glimepiride |
|
Hypoglycemic Agents; Immunosuppressive 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; | For concomitant use with insulin for the treatment of noninsulin-dependent (type 2) diabetes mellitus. |
| FDBD00112 | Indinavir |
|
Protease Inhibitors; HIV Protease Inhibitors; Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | Indinavir is an antiretroviral drug for the treatment of HIV infection. |
| FDBD00122 | Reboxetine |
|
Nervous System; Antidepressants; Psychoanaleptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of clinical depression. |
| FDBD00133 | Benzatropine |
|
Dopamine Uptake Inhibitors; Antiparkinson Agents; Muscarinic Antagonists; Parasympatholytics; Antidyskinetics; Nervous System; Ethers of Tropine or Tropine Derivatives; Anti-Parkinson Drugs; Anticholinergics; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For use as an adjunct in the therapy of all forms of parkinsonism and also for use in the control of extrapyramidal disorders due to neuroleptic drugs. |
| FDBD00145 | Clotrimazole |
|
Antifungal Agents; 14-alpha Demethylase Inhibitors; Anti-Infective Agents, Local; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Antiinfectives for Systemic Use; Stomatological Preparations; Dermatologicals; Gynecological Antiinfectives and Antiseptics; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; Antimycotics for Systemic Use; Imidazole Derivatives; Antiinfectives and Antiseptics for Local Oral Treatment; 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; Combined Inducers of CYP3A4 and P-glycoprotein; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the local treatment of oropharyngeal candidiasis and vaginal yeast infections, also used in fungal infections of the skin such as ringworm, athlete's foot, and jock itch. |
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
