Common name
benzene-1,2-diol
IUPAC name
benzene-1,2-diol
SMILES
c1cc(c(cc1)O)O
Common name
benzene-1,2-diol
IUPAC name
benzene-1,2-diol
SMILES
c1cc(c(cc1)O)O
INCHI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
FORMULA
C6H6O2
Common name
benzene-1,2-diol
IUPAC name
benzene-1,2-diol
Molecular weight
110.111
clogP
0.942
clogS
-0.579
Frequency
0.0079
HBond Acceptor
2
HBond Donor
2
Total PolarSurface Area
40.46
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00068 | Masoprocol |
|
Antineoplastic Agents; Antioxidants; Cyclooxygenase Inhibitors; Lipoxygenase Inhibitors; Antineoplastic and Immunomodulating Agents; | Used for the treatment of actinic keratoses (precancerous skin growths that can become malignant if left untreated). |
| FDBD00079 | Carbidopa |
|
Enzyme Inhibitors; Dopamine Agents; Antiparkinson Agents; Antidyskinetics; Aromatic Amino Acid Decarboxylase Inhibitors; | For treatment of the symptoms of idiopathic Parkinson's disease (paralysis agitans), post-encephalitic parkinsonism. |
| FDBD00109 | Isoetarine |
|
Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Selective Beta-2-Adrenoreceptor Agonists; Adrenergics, Inhalants; Adrenergics for Systemic Use; Beta2 Agonists; | For the treatment of asthma, wheezing, and chronic asthmatic bronchitis. |
| FDBD00122 | Reboxetine |
|
Nervous System; Antidepressants; Psychoanaleptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of clinical depression. |
| FDBD00251 | Norepinephrine |
|
Vasoconstrictor Agents; Sympathomimetics; Adrenergic alpha-Agonists; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Beta2 Agonists; Alpha2 Agonists; | Mainly used to treat patients in vasodilatory shock states such as septic shock and neurogenic shock and has shown a survival benefit over dopamine. Also used as a vasopressor medication for patients with critical hypotension. |
| FDBD00533 | Epinephrine |
|
Vasoconstrictor Agents; Sympathomimetics; Bronchodilator Agents; Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Agonists; Mydriatics; Adrenergic beta-Agonists; Blood and Blood Forming Organs; Respiratory System; Ophthalmologicals; Sensory Organs; Antihemorrhagics; Drugs for Obstructive Airway Diseases; Alimentary Tract and Metabolism; Stomatological Preparations; Nasal Preparations; Cardiovascular System; Antiglaucoma Preparations and Miotics; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Adrenergics, Inhalants; Sympathomimetics, Plain; Sympathomimetics in Glaucoma Therapy; Local Hemostatics; Alpha- and Beta-Adrenoreceptor Agonists; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; CYP3A4 Inhibitors; Beta2 Agonists; Alpha2 Agonists; | Used to treat anaphylaxis and sepsis. Also one of the body's main adrenergic neurotransmitters. |
| FDBD00570 | Tamsulosin |
|
Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Genito Urinary System and Sex Hormones; Drugs Used in Benign Prostatic Hypertrophy; Urological Agents; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | Used in the treatment of signs and symptoms of benign prostatic hyperplasia (reduction in urinary obstruction and relief of associated manifestations such as hesitancy, terminal dribbling of urine, interrupted or weak stream..etc.). |
| FDBD00702 | Dobutamine |
|
Sympathomimetics; Cardiotonic Agents; Adrenergic beta-1 Receptor Agonists; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Beta2 Agonists; | For inotropic support in the short- term treatment of patients with cardiac decompensation due to depressed contractility resulting either from organic heart disease or from cardiac surgical procedures. |
| FDBD00822 | Methyldopa |
|
Antihypertensive Agents; Sympatholytics; Adrenergic alpha-2 Receptor Agonists; | For use in the treatment of hypertension. |
| FDBD00842 | Dopamine |
|
Dopamine Agents; Sympathomimetics; Cardiotonic Agents; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the correction of hemodynamic imbalances present in the shock syndrome due to myocardial infarction, trauma, endotoxic septicemia, open-heart surgery, renal failure, and chronic cardiac decompensation as in congestive failure. |
23 ,
3
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5auu_ligand_frag_1.mol2 | 5auu | 1 | -6.96 | c1cc(c(cc1)O)O | 8 |
| 5auw_ligand_frag_1.mol2 | 5auw | 1 | -6.93 | c1ccc(c(c1)O)O | 8 |
| 4dgn_ligand_frag_1.mol2 | 4dgn | 1 | -6.81 | c1cc(c(cc1)O)O | 8 |
| 4dgo_ligand_frag_2.mol2 | 4dgo | 1 | -6.81 | c1cc(c(cc1)O)O | 8 |
| 4qkx_ligand_frag_0.mol2 | 4qkx | 1 | -6.74 | c1c(c(ccc1)O)O | 8 |
| 3hvi_ligand_frag_1.mol2 | 3hvi | 1 | -6.72 | c1ccc(c(c1)O)O | 8 |
1217 ,
122
