Common name
(2S,4aR,5R,7aR)-5-butyl-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one
IUPAC name
(2S,4aR,5R,7aR)-5-butyl-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one
SMILES
C(C)CCC1C2C(OC(CC2)O)CC1=O
Common name
(2S,4aR,5R,7aR)-5-butyl-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one
IUPAC name
(2S,4aR,5R,7aR)-5-butyl-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one
SMILES
C(C)CCC1C2C(OC(CC2)O)CC1=O
INCHI
InChI=1S/C12H20O3/c1-2-3-4-8-9-5-6-12(14)15-11(9)7-10(8)13/h8-9,11-12,14H,2-7H2,1H3/t8-,9-,11-,12+/m1/s1
FORMULA
C12H20O3
Common name
(2S,4aR,5R,7aR)-5-butyl-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one
IUPAC name
(2S,4aR,5R,7aR)-5-butyl-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one
Molecular weight
212.285
clogP
2.006
clogS
-1.839
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
2
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00898 | Lubiprostone |
|
Laxatives; Alimentary Tract and Metabolism; Drugs for Constipation; Chloride Channel Agonists; | For the treatment of chronic idiopathic constipation in the adult population. Also used for the treatment of irritable bowel syndrome with constipation in women who are 18 years of age or older. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2fxu_ligand_3_660.mol2 | 2fxu | 0.622222 | -7.28 | C[C@@H]1[C@H](CC[C@@]2(O1)CCC[C@@H](CC)O2)C | 15 |
| 2fxu_ligand_3_645.mol2 | 2fxu | 0.622222 | -7.27 | C(C)[C@@H]1[C@H](CC[C@@]2(O1)CCC[C@@H](C)O2)C | 15 |
| 2fxu_ligand_2_121.mol2 | 2fxu | 0.622222 | -7.14 | C[C@@H]1[C@H](CC[C@@]2(O1)CCC[C@@H](C)O2)C | 14 |
| 2fxu_ligand_2_115.mol2 | 2fxu | 0.622222 | -6.97 | C(C)[C@@H]1[C@H](CC[C@@]2(O1)CCCCO2)C | 14 |
| 2fxu_ligand_2_126.mol2 | 2fxu | 0.622222 | -6.95 | C([C@@H]1CCC[C@]2(CC[C@@H](CO2)C)O1)C | 14 |
| 2fxu_ligand_1_11.mol2 | 2fxu | 0.622222 | -6.84 | C[C@@H]1[C@H](CC[C@@]2(O1)CCCCO2)C | 13 |
| 2fxu_ligand_1_12.mol2 | 2fxu | 0.622222 | -6.81 | C[C@@H]1CCC[C@]2(CC[C@@H](CO2)C)O1 | 13 |
100 ,
11
