Common name
[(2S)-tetrahydropyran-2-yl]methyl acetate
IUPAC name
[(2S)-tetrahydropyran-2-yl]methyl acetate
SMILES
O(C(=O)C)CC1OCCCC1
Common name
[(2S)-tetrahydropyran-2-yl]methyl acetate
IUPAC name
[(2S)-tetrahydropyran-2-yl]methyl acetate
SMILES
O(C(=O)C)CC1OCCCC1
INCHI
InChI=1S/C8H14O3/c1-7(9)11-6-8-4-2-3-5-10-8/h8H,2-6H2,1H3/t8-/m0/s1
FORMULA
C8H14O3
Common name
[(2S)-tetrahydropyran-2-yl]methyl acetate
IUPAC name
[(2S)-tetrahydropyran-2-yl]methyl acetate
Molecular weight
158.195
clogP
1.540
clogS
-1.246
Frequency
0.0003
HBond Acceptor
3
HBond Donor
0
Total PolarSurface Area
35.53
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00849 | Auranofin |
|
Antirheumatic Agents; Musculo-Skeletal System; Antiinflammatory and Antirheumatic Products; Specific Antirheumatic Agents; Gold Preparations; | Used in the treatment of active, progressive or destructive forms of inflammatory arthritis, such as adult rheumatoid arthritis. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4nzn_ligand_2_16.mol2 | 4nzn | 0.833333 | -5.76 | O[C@H]1[C@@H](CCCC1)OC(=O)C | 11 |
| 4nzn_ligand_2_12.mol2 | 4nzn | 0.833333 | -5.74 | [C@H]1([C@H](CCCC1)O)OC(=O)C | 11 |
| 4hn2_ligand_2_36.mol2 | 4hn2 | 0.833333 | -5.16 | O(C(=O)C)[C@H]1[C@@H](CCCC1)O | 11 |
| 4hn2_ligand_2_43.mol2 | 4hn2 | 0.833333 | -5.16 | O(C(=O)C)[C@H]1CCCC[C@@H]1O | 11 |
| 4nzn_ligand_1_1.mol2 | 4nzn | 0.722222 | -5.74 | C1(CCCCC1)OC(=O)C | 10 |
| 4hn2_ligand_1_10.mol2 | 4hn2 | 0.722222 | -5.16 | O(C(=O)C)C1CCCCC1 | 10 |
101 ,
11
