Responsive image

Common name

(2S,4aR,7aR)-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one

IUPAC name

(2S,4aR,7aR)-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one

SMILES

O1C2C(CC(=O)C2)CCC1O

Common name

(2S,4aR,7aR)-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one

IUPAC name

(2S,4aR,7aR)-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one

SMILES

O1C2C(CC(=O)C2)CCC1O

INCHI

InChI=1S/C8H12O3/c9-6-3-5-1-2-8(10)11-7(5)4-6/h5,7-8,10H,1-4H2/t5-,7-,8+/m1/s1

FORMULA

C8H12O3

Responsive image

Common name

(2S,4aR,7aR)-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one

IUPAC name

(2S,4aR,7aR)-2-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-cyclopenta[b]pyran-6-one





Molecular weight

156.179

clogP

0.964

clogS

-0.447

Frequency

0.0003





HBond Acceptor

3

HBond Donor

1

Total Polar
Surface Area

46.53

Number of Rings

2

Rotatable Bond

0

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD00898 Lubiprostone Responsive image 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