Common name
2-[(1S)-1-methoxyethyl]pyridine
IUPAC name
2-[(1S)-1-methoxyethyl]pyridine
SMILES
C(C)(c1ncccc1)OC
Common name
2-[(1S)-1-methoxyethyl]pyridine
IUPAC name
2-[(1S)-1-methoxyethyl]pyridine
SMILES
C(C)(c1ncccc1)OC
INCHI
InChI=1S/C8H11NO/c1-7(10-2)8-5-3-4-6-9-8/h3-7H,1-2H3/t7-/m0/s1
FORMULA
C8H11NO
Common name
2-[(1S)-1-methoxyethyl]pyridine
IUPAC name
2-[(1S)-1-methoxyethyl]pyridine
Molecular weight
137.179
clogP
1.806
clogS
-1.952
Frequency
0.0003
HBond Acceptor
2
HBond Donor
0
Total PolarSurface Area
22.12
Number of Rings
1
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 |
|---|---|---|---|---|---|
| 1q6t_ligand_3_357.mol2 | 1q6t | 0.883333 | -6.23 | O(C)[C@@H](C)c1ccc2ccccc2n1 | 14 |
| 3ggv_ligand_frag_13.mol2 | 3ggv | 0.867925 | -5.79 | c1cccc(n1)C(O)(C)C | 10 |
| 3ggv_ligand_1_15.mol2 | 3ggv | 0.821429 | -5.95 | c1(cccc(n1)C(O)(C)C)C | 11 |
| 1q6t_ligand_2_82.mol2 | 1q6t | 0.733333 | -6.04 | C(c1ccc2ccccc2n1)OC | 13 |
| 4hgs_ligand_2_4.mol2 | 4hgs | 0.698113 | -6.30 | OCc1ccccn1 | 8 |
| 4kbc_ligand_1_1.mol2 | 4kbc | 0.698113 | -6.26 | C(O)c1ncccc1 | 8 |
| 4hgt_ligand_2_4.mol2 | 4hgt | 0.698113 | -6.19 | OCc1ccccn1 | 8 |
| 2ohu_ligand_2_20.mol2 | 2ohu | 0.698113 | -5.93 | OCc1ccccn1 | 8 |
153 ,
16
