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 |
|---|---|---|---|---|
| FDBD00393 | Metolazone |
|
Antihypertensive Agents; Diuretics; Sodium Chloride Symporter Inhibitors; Cardiovascular System; Sulfonamides, Plain; Low-Ceiling Diuretics, Excl. Thiazides; Low-Ceiling Diuretics and Potassium-Sparing Agents; | For the treatment of hypertension, alone or in combination with other antihypertensive drugs of a different class. |
| FDBD00394 | Tolnaftate |
|
Antifungal Agents; Dermatologicals; Antifungals for Topical Use; Antifungals for Dermatological Use; | Tolnaftate topical is used to treat skin infections such as athlete's foot, jock itch, and ringworm infections. Tolnaftate is also used, along with other antifungals, to treat infections of the nails, scalp, palms, and soles of the feet. The powder and powder aerosol may be used to prevent athlete's foot. |
| 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. |
| FDBD00409 | Benazepril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; | For the treatment of hypertension. It may be used alone or in combination with thiazide diuretics. |
| FDBD00416 | Zafirlukast |
|
Anti-Asthmatic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Leukotriene Receptor Antagonists; 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; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the prophylaxis and chronic treatment of asthma. |
| FDBD00424 | Hydroxyzine |
|
Hypnotics and Sedatives; Antipruritics; Histamine H1 Antagonists; Nervous System; Anxiolytics; Psycholeptics; Diphenylmethane Derivatives; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For symptomatic relief of anxiety and tension associated with psychoneurosis and as an adjunct in organic disease states in which anxiety is manifested. Useful in the management of pruritus due to allergic conditions such as chronic urticaria. |
| FDBD00429 | Benzthiazide |
|
Stimulants; | For the treatment of high blood pressure and management of edema. |
| FDBD00435 | Cinnarizine |
|
Calcium Channel Blockers; Histamine H1 Antagonists; Nervous System; Antivertigo Preparations; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 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); | For the treatment of vertigo/meniere's disease, nausea and vomiting, motion sickness and also useful for vestibular symptoms of other origins. |
| FDBD00449 | Enalapril |
|
Angiotensin-Converting Enzyme Inhibitors; Antihypertensive Agents; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors, Plain; ACE Inhibitors and Diuretics; ACE Inhibitors and Calcium Channel Blockers; CYP3A4 Inhibitors; | For the treatment of essential or renovascular hypertension and symptomatic congestive heart failure. It may be used alone or in combination with thiazide diuretics. |
| FDBD00463 | Labetalol |
|
Antihypertensive Agents; Sympathomimetics; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Beta Blocking Agents and Thiazides; Alpha and Beta Blocking Agents; Alpha and Beta Blocking Agents and Thiazides; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the management of hypertension (alone or in combination with other classes of antihypertensive agents), as well as chronic stable angina pectoris and sympathetic overactivity syndrome associated with severe tetanus. Labetalol is used parenterally for immediate reduction in blood pressure in severe hypertension or in hypertensive crises when considered an emergency, for the control of blood pressure in patients with pheochromocytoma and pregnant women with preeclampsia, and to produce controlled hypotension during anesthesia to reduce bleeding resulting from surgical procedures. |
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
