Common name
benzene-1,3-diol
IUPAC name
benzene-1,3-diol
SMILES
c1cc(cc(c1)O)O
Common name
benzene-1,3-diol
IUPAC name
benzene-1,3-diol
SMILES
c1cc(cc(c1)O)O
INCHI
InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
FORMULA
C6H6O2
Common name
benzene-1,3-diol
IUPAC name
benzene-1,3-diol
Molecular weight
110.111
clogP
0.942
clogS
-0.579
Frequency
0.0010
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 |
|---|---|---|---|---|
| FDBD00678 | Orciprenaline |
|
Sympathomimetics; Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Tocolytic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Adrenergics, Inhalants; Adrenergics for Systemic Use; Non-Selective Beta-Adrenoreceptor Agonists; Beta2 Agonists; | For the treatment of bronchospasm, chronic bronchitis, asthma, and emphysema. |
| FDBD00731 | Terbutaline |
|
Sympathomimetics; 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; Beta2 Agonists; | For the prevention and reversal of bronchospasm in patients 12 years of age and older with reversible, obstructive airway disease, as well as symptomatic management of reversible bronchospasm associated with bronchitis and emphysema. Also used acute IV and sub-Q therapy in selected women to inhibit uterine contractions in preterm labor (tocolysis) and prolong gestation when beneficial. |
| FDBD01116 | Fenoterol |
|
Sympathomimetics; Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Tocolytic Agents; Respiratory System; Drugs for Obstructive Airway Diseases; Genito Urinary System and Sex Hormones; Selective Beta-2-Adrenoreceptor Agonists; Adrenergics, Inhalants; Adrenergics for Systemic Use; Sympathomimetics, Labour Repressants; Beta2 Agonists; | Fenoterol is used for the treatment of asthma. |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fts_ligand_frag_0.mol2 | 3fts | 1 | -6.87 | c1(cc(ccc1)O)O | 8 |
| 3ftu_ligand_frag_0.mol2 | 3ftu | 1 | -6.86 | c1(cc(ccc1)O)O | 8 |
| 3aqt_ligand_frag_0.mol2 | 3aqt | 1 | -6.83 | c1(cc(ccc1)O)O | 8 |
| 3aqt_ligand.mol2 | 3aqt | 1 | -6.83 | c1(cc(ccc1)O)O | 9 |
| 5auy_ligand_frag_1.mol2 | 5auy | 1 | -6.65 | c1ccc(cc1O)O | 8 |
| 4mgc_ligand_frag_0.mol2 | 4mgc | 1 | -6.63 | c1(cc(ccc1)O)O | 8 |
| 4umu_ligand_2_6.mol2 | 4umu | 1 | -6.60 | Oc1cc(ccc1)O | 8 |
| 4rlu_ligand_frag_0.mol2 | 4rlu | 1 | -6.51 | c1(cccc(c1)O)O | 8 |
| 2yjw_ligand_frag_1.mol2 | 2yjw | 1 | -6.50 | c1c(cc(cc1)O)O | 8 |
| 2xab_ligand_frag_1.mol2 | 2xab | 1 | -6.47 | c1ccc(cc1O)O | 8 |
1179 ,
118
