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 |
|---|---|---|---|---|
| FDBD00915 | Isoprenaline |
|
Sympathomimetics; Bronchodilator Agents; Cardiotonic Agents; Adrenergic beta-Agonists; Respiratory System; Drugs for Obstructive Airway Diseases; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Adrenergics, Inhalants; Adrenergics for Systemic Use; Non-Selective Beta-Adrenoreceptor Agonists; Beta2 Agonists; | For the treatment of mild or transient episodes of heart block that do not require electric shock or pacemaker therapy also used in management of asthma and chronic bronchitis. |
| FDBD00952 | Arbutamine |
|
Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Beta2 Agonists; | Used to elicit acute cardiovascular responses (cardiac stumulant), similar to those produced by exercise, in order to aid in diagnosing the presence or absence of coronary artery disease (CAD) in patients who cannot exercise adequately. |
| FDBD01079 | Levodopa |
|
Dopamine Agents; Antiparkinson Agents; Antidyskinetics; Nervous System; Anti-Parkinson Drugs; Dopaminergic Agents; Dopa and Dopa Derivatives; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of idiopathic Parkinson's disease (Paralysis Agitans), postencephalitic parkinsonism, symptomatic parkinsonism which may follow injury to the nervous system by carbon monoxide intoxication, and manganese intoxication. |
| FDBD01233 | Oxprenolol |
|
Anti-Anxiety Agents; Antihypertensive Agents; Sympatholytics; Anti-Arrhythmia Agents; Vasodilator Agents; Adrenergic beta-Antagonists; Cardiovascular System; Beta Blocking Agents; Beta Blocking Agents and Thiazides; Beta Blocking Agents, Non-Selective; Beta Blocking Agents, Non-Selective, and Thiazides; CYP2D6 Inducers; CYP2D6 Inducers (strong); | Used in the treatment of hypertension, angina pectoris, arrhythmias, and anxiety. |
| FDBD01279 | Roflumilast |
|
Respiratory System; Drugs for Obstructive Airway Diseases; | Roflumilast is indicated as a treatment to reduce the risk of COPD exacerbations in patients with severe COPD associated with chronic bronchitis and a history of exacerbations. Roflumilast is not a bronchodilator and is not indicated for the relief of acute bronchospasm. |
| FDBD01385 | Silodosin |
|
Adrenergic alpha-1 Receptor Antagonists; Adrenergic alpha-Antagonists; Genito Urinary System and Sex Hormones; Drugs Used in Benign Prostatic Hypertrophy; Urological Agents; CYP3A4 Inhibitors; | Treatment for symptomatic relief of benign prostatic hyperplasia . |
| FDBD01399 | Droxidopa |
|
Antiparkinson Agents; Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Beta2 Agonists; Alpha2 Agonists; | For treatment of neurogenic orthostatic hypotension (NOH) associated with various disorders including Multiple System Atrophy, Familial Amyloid Polyneuropathy, hemodialysis induced hypotension and Parkinson's Disease. Also investigated for use/treatment in neurologic disorders, nephropathy, blood (blood forming organ disorders, unspecified), and dizzy/fainting spells. |
| FDBD01447 | Levonordefrin |
|
Vasoconstrictor Agents; | Used as a topical nasal decongestant and vasoconstrictor in dentistry. |
| FDBD01465 | Drotaverine |
|
Analgesics; Vasodilator Agents; Parasympatholytics; Alimentary Tract and Metabolism; Drugs for Functional Gastrointestinal Disorders; Papaverine and Derivatives; | Used in the treatment of functional bowel disorders and alleviating pain in renal colic. |
| FDBD01592 | Hexoprenaline |
|
Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Tocolytic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Selective Beta-2-Adrenoreceptor Agonists; Adrenergics, Inhalants; Adrenergics for Systemic Use; |
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
