Common name
(1R)-1-phenyl-1-(2-pyridyl)ethanol
IUPAC name
(1R)-1-phenyl-1-(2-pyridyl)ethanol
SMILES
C(C)(c1ncccc1)(O)c2ccccc2
Common name
(1R)-1-phenyl-1-(2-pyridyl)ethanol
IUPAC name
(1R)-1-phenyl-1-(2-pyridyl)ethanol
SMILES
C(C)(c1ncccc1)(O)c2ccccc2
INCHI
InChI=1S/C13H13NO/c1-13(15,11-7-3-2-4-8-11)12-9-5-6-10-14-12/h2-10,15H,1H3/t13-/m1/s1
FORMULA
C13H13NO
Common name
(1R)-1-phenyl-1-(2-pyridyl)ethanol
IUPAC name
(1R)-1-phenyl-1-(2-pyridyl)ethanol
Molecular weight
199.248
clogP
2.746
clogS
-3.045
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
33.12
Number of Rings
2
Rotatable Bond
2
| 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 | 0.793103 | -5.79 | c1cccc(n1)C(O)(C)C | 10 |
| 3ggv_ligand_1_15.mol2 | 3ggv | 0.754098 | -5.95 | c1(cccc(n1)C(O)(C)C)C | 11 |
| 1q6t_ligand_3_357.mol2 | 1q6t | 0.710145 | -6.23 | O(C)[C@@H](C)c1ccc2ccccc2n1 | 14 |
| 4hgs_ligand_2_4.mol2 | 4hgs | 0.637931 | -6.30 | OCc1ccccn1 | 8 |
| 4kbc_ligand_1_1.mol2 | 4kbc | 0.637931 | -6.26 | C(O)c1ncccc1 | 8 |
| 4hgt_ligand_2_4.mol2 | 4hgt | 0.637931 | -6.19 | OCc1ccccn1 | 8 |
| 2ohu_ligand_2_20.mol2 | 2ohu | 0.637931 | -5.93 | OCc1ccccn1 | 8 |
100 ,
11
