Common name
6-[(1S)-1-hydroxyethyl]pyridin-3-ol
IUPAC name
6-[(1S)-1-hydroxyethyl]pyridin-3-ol
SMILES
C(O)(C)c1ncc(cc1)O
Common name
6-[(1S)-1-hydroxyethyl]pyridin-3-ol
IUPAC name
6-[(1S)-1-hydroxyethyl]pyridin-3-ol
SMILES
C(O)(C)c1ncc(cc1)O
INCHI
InChI=1S/C7H9NO2/c1-5(9)7-3-2-6(10)4-8-7/h2-5,9-10H,1H3/t5-/m0/s1
FORMULA
C7H9NO2
Common name
6-[(1S)-1-hydroxyethyl]pyridin-3-ol
IUPAC name
6-[(1S)-1-hydroxyethyl]pyridin-3-ol
Molecular weight
139.152
clogP
0.850
clogS
-0.828
Frequency
0.0003
HBond Acceptor
3
HBond Donor
2
Total PolarSurface Area
53.35
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01118 | Pirbuterol |
|
Adrenergic beta-2 Receptor Agonists; Bronchodilator Agents; Cardiotonic 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 bronchospasm including asthma. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ggv_ligand_frag_13.mol2 | 3ggv | 0.754098 | -5.79 | c1cccc(n1)C(O)(C)C | 10 |
| 3ggv_ligand_1_15.mol2 | 3ggv | 0.71875 | -5.95 | c1(cccc(n1)C(O)(C)C)C | 11 |
| 4hgs_ligand_3_6.mol2 | 4hgs | 0.704225 | -6.31 | O(C)c1ccc(nc1)CO | 10 |
| 4hgt_ligand_3_6.mol2 | 4hgt | 0.704225 | -6.20 | OCc1ccc(OC)cn1 | 10 |
| 5ea5_ligand_frag_7.mol2 | 5ea5 | 0.639344 | -5.62 | c1c(ccc([nH+]1)C)O | 8 |
| 5ea3_ligand_frag_0.mol2 | 5ea3 | 0.639344 | -5.56 | c1c(ncc(c1)O)C | 8 |
| 1q6t_ligand_3_357.mol2 | 1q6t | 0.613333 | -6.23 | O(C)[C@@H](C)c1ccc2ccccc2n1 | 14 |
106 ,
11
