Common name
(1S)-1-(2-pyridyl)ethanol
IUPAC name
(1S)-1-(2-pyridyl)ethanol
SMILES
C(C)(c1ncccc1)O
Common name
(1S)-1-(2-pyridyl)ethanol
IUPAC name
(1S)-1-(2-pyridyl)ethanol
SMILES
C(C)(c1ncccc1)O
INCHI
InChI=1S/C7H9NO/c1-6(9)7-4-2-3-5-8-7/h2-6,9H,1H3/t6-/m0/s1
FORMULA
C7H9NO
Common name
(1S)-1-(2-pyridyl)ethanol
IUPAC name
(1S)-1-(2-pyridyl)ethanol
Molecular weight
123.152
clogP
1.349
clogS
-1.234
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
33.12
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00249 | Doxylamine |
|
Histamine H1 Antagonists; Antiemetics; Respiratory System; Aminoalkyl Ethers; Antihistamines for Systemic Use; | Used alone as a short-term sleep aid, in combination with other drugs as a night-time cold and allergy relief drug. Also used in combination with Vitamin B6 (pyridoxine) to prevent morning sickness in pregnant women. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ggv_ligand_frag_13.mol2 | 3ggv | 1 | -5.79 | c1cccc(n1)C(O)(C)C | 10 |
| 3ggv_ligand_1_15.mol2 | 3ggv | 0.938776 | -5.95 | c1(cccc(n1)C(O)(C)C)C | 11 |
| 4hgs_ligand_2_4.mol2 | 4hgs | 0.804348 | -6.30 | OCc1ccccn1 | 8 |
| 4kbc_ligand_1_1.mol2 | 4kbc | 0.804348 | -6.26 | C(O)c1ncccc1 | 8 |
| 4hgt_ligand_2_4.mol2 | 4hgt | 0.804348 | -6.19 | OCc1ccccn1 | 8 |
| 2ohu_ligand_2_20.mol2 | 2ohu | 0.804348 | -5.93 | OCc1ccccn1 | 8 |
142 ,
15
