Common name
(4R,6R)-4-hydroxy-6-methyl-tetrahydropyran-2-one
IUPAC name
(4R,6R)-4-hydroxy-6-methyl-tetrahydropyran-2-one
SMILES
CC1OC(=O)CC(C1)O
Common name
(4R,6R)-4-hydroxy-6-methyl-tetrahydropyran-2-one
IUPAC name
(4R,6R)-4-hydroxy-6-methyl-tetrahydropyran-2-one
SMILES
CC1OC(=O)CC(C1)O
INCHI
InChI=1S/C6H10O3/c1-4-2-5(7)3-6(8)9-4/h4-5,7H,2-3H2,1H3/t4-,5-/m1/s1
FORMULA
C6H10O3
Common name
(4R,6R)-4-hydroxy-6-methyl-tetrahydropyran-2-one
IUPAC name
(4R,6R)-4-hydroxy-6-methyl-tetrahydropyran-2-one
Molecular weight
130.142
clogP
0.649
clogS
-0.211
Frequency
0.0007
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
46.53
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00115 | Lovastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For management as an adjunct to diet to reduce elevated total-C, LDL-C, apo B, and TG levels in patients with primary hypercholesterolemia and mixed dyslipidemia. For primary prevention of coronary heart disease and to slow progression of coronary atherosclerosis in patients with coronary heart disease. |
| FDBD00506 | Simvastatin |
|
Anticholesteremic Agents; Hydroxymethylglutaryl-CoA Reductase Inhibitors; Hypolipidemic Agents; Drugs Used in Diabetes; Alimentary Tract and Metabolism; HMG CoA Reductase Inhibitors; Lipid Modifying Agents, Plain; Lipid Modifying Agents; Cardiovascular System; Blood Glucose Lowering Drugs, Excl. Insulins; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of hypercholesterolemia and for the reduction in the risk of cardiac heart disease mortality and cardiovascular events. It can also be used in adolescent patients for the treatment of heterozygous familial hypercholesterolemia. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4y_ligand_2_10.mol2 | 1d4y | 1 | -6.46 | CC1(OC(=O)C[C@H](C1)O)C | 10 |
| 1d4y_ligand_1_1.mol2 | 1d4y | 1 | -6.14 | C[C@H]1OC(=O)C[C@H](C1)O | 9 |
| 1d4y_ligand_1_2.mol2 | 1d4y | 1 | -6.14 | O1[C@H](C[C@@H](CC1=O)O)C | 9 |
| 1d4y_ligand_4_120.mol2 | 1d4y | 0.947368 | -6.88 | CC[C@]1(OC(=O)C[C@H](C1)O)CCC | 13 |
| 1d4y_ligand_3_0.mol2 | 1d4y | 0.947368 | -6.75 | C[C@@H]1[C@H](CC(C)(OC1=O)C)O | 11 |
| 1d4y_ligand_3_45.mol2 | 1d4y | 0.947368 | -6.75 | C(C)C[C@]1(C)OC(=O)C[C@H](C1)O | 12 |
| 1d4y_ligand_3_46.mol2 | 1d4y | 0.947368 | -6.59 | CC[C@]1(OC(=O)C[C@H](C1)O)C | 11 |
| 1d4y_ligand_2_0.mol2 | 1d4y | 0.947368 | -6.43 | C[C@@H]1[C@H](C[C@@H](C)OC1=O)O | 10 |
| 1d4y_ligand_2_19.mol2 | 1d4y | 0.947368 | -6.43 | C(C)C[C@@H]1OC(=O)C[C@H](C1)O | 11 |
100 ,
11
