Common name
1,2-dimethoxybenzene
IUPAC name
1,2-dimethoxybenzene
SMILES
O(C)c1ccccc1OC
Common name
1,2-dimethoxybenzene
IUPAC name
1,2-dimethoxybenzene
SMILES
O(C)c1ccccc1OC
INCHI
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
FORMULA
C8H10O2
Common name
1,2-dimethoxybenzene
IUPAC name
1,2-dimethoxybenzene
Molecular weight
138.164
clogP
1.820
clogS
-2.018
Frequency
0.0093
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
18.46
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00094 | Reserpine |
|
Antihypertensive Agents; Adrenergic Uptake Inhibitors; Antipsychotic Agents; Adrenergic Antagonists; Cardiovascular System; Rauwolfia Alkaloids; Antiadrenergic Agents, Centrally Acting; BSEP/ABCB11 Inhibitors; | Foe the treatment of hypertension. |
| FDBD00131 | Ranolazine |
|
Cardiovascular Agents; Sodium Channel Blockers; Cardiovascular System; Cardiac Therapy; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of chronic angina. It should be used in combination with amlodipine, beta-blockers or nitrates. |
| FDBD00300 | Methocarbamol |
|
Muscle Relaxants, Central; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; Carbamic Acid Esters; | For use as an adjunct to rest, physical therapy, and other measures for the relief of discomforts associated with acute, painful musculoskeletal conditions. |
| FDBD00316 | Trimethoprim |
|
Antimalarials; Folic Acid Antagonists; Anti-Infective Agents; Anti-Infective Agents, Urinary; Antibacterials for Systemic Use; Antiinfectives for Systemic Use; Antibacterials for Intramammary Use; Sulfonamides and Trimethoprim; Sulfonamides and Trimethoprim Incl. Derivatives; Trimethoprim and Derivatives; Sulfonamides and Trimethoprim for Intramammary Use; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP3A4 Inhibitors; | For the treatment of urinary tract infections, uncomplicated pyelonephritis (with sulfamethoxazole) and mild acute prostatitis. May be used as pericoital (with sulfamethoxazole) or continuous prophylaxis in females with recurrent cystitis. May be used as an alternative to treat asymptomatic bacteriuria during pregnancy (only before the last 6 weeks of pregnancy). Other uses include: alternative agent in respiratory tract infections (otitis, sinusitus, bronchitis and pneumonia), treatment of Pneumocystis jirovecii pneumonia (acute or prophylaxis), Nocardia infections, and traveller's diarrhea. |
| FDBD00526 | Verapamil |
|
Anti-Arrhythmia Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Agents Acting on the Renin-Angiotensin System; ACE Inhibitors and Calcium Channel Blockers; Selective Calcium Channel Blockers With Direct Cardiac Effects; Phenylalkylamine Derivatives; 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; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; BSEP/ABCB11 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypertension, angina, and cluster headache prophylaxis. |
| FDBD00527 | Trimethobenzamide |
|
Antiemetics; Respiratory System; Aminoalkyl Ethers; Antihistamines for Systemic Use; | For the treatment of postoperative nausea and vomiting and for nausea associated with gastroenteritis. |
| FDBD00734 | Guaifenesin |
|
Expectorants; Cough and Cold Preparations; Respiratory System; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; | Used to assist the expectoration of phlegm from the airways in acute respiratory tract infections. |
| FDBD00939 | Deserpidine |
|
Antihypertensive Agents; Cardiovascular System; Rauwolfia Alkaloids; Antiadrenergic Agents, Centrally Acting; | For the treatment of hypertension. |
| FDBD00962 | Papaverine |
|
Phosphodiesterase Inhibitors; Vasodilator Agents; Genito Urinary System and Sex Hormones; Alimentary Tract and Metabolism; Drugs Used in Erectile Dysfunction; Drugs for Functional Gastrointestinal Disorders; Papaverine and Derivatives; Urological Agents; | For the treatment of impotence and vasospasms. |
| FDBD00984 | Carvedilol |
|
Antihypertensive Agents; Vasodilator Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Alpha and Beta Blocking Agents; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of mild or moderate (NYHA class II or III) heart failure of ischemic or cardiomyopathic origin. |
27 ,
3
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1xm6_ligand_3_6.mol2 | 1xm6 | 1 | -6.81 | COc1c(OC)cccc1 | 10 |
| 4wcu_ligand_2_39.mol2 | 4wcu | 1 | -6.78 | O(C)c1ccccc1OC | 10 |
| 4wcu_ligand_3_100.mol2 | 4wcu | 1 | -6.55 | O(C)c1c(cccc1)OC | 10 |
| 2ay3_ligand_2_5.mol2 | 2ay3 | 1 | -6.43 | O(C)c1ccccc1OC | 10 |
| 4bgg_ligand_2_0.mol2 | 4bgg | 1 | -6.42 | COc1c(cccc1)OC | 10 |
| 1uy6_ligand_2_7.mol2 | 1uy6 | 1 | -6.40 | O(C)c1ccccc1OC | 10 |
| 1uy6_ligand_2_0.mol2 | 1uy6 | 1 | -6.38 | O(C)c1c(cccc1)OC | 10 |
191 ,
20
