| Compound Information | SONAR Target prediction |
| Name: | Simvastatin |
| Unique Identifier: | Prest171 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C25H38O5 |
| Molecular Weight: | 383.288 g/mol |
| X log p: | 5.174 (online calculus) |
| Lipinksi Failures | 1 |
| TPSA | 52.6 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 5 |
| Rotatable Bond Count: | 7 |
| Canonical Smiles: | CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C12 |
| Generic_name: | Simvastatin |
| Chemical_iupac_name: | [8-[2-(4-hydroxy-6-oxo-tetrahydropyran-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahyd ronaphthalen-1-yl]2,2-dimethylbutanoate |
| Drug_type: | Approved Drug |
| Pharmgkb_id: | PA451363 |
| Kegg_compound_id: | D00434 |
| Drugbank_id: | APRD00104 |
| Melting_point: | 135-138oC |
| H2o_solubility: | 0.76 mg/L |
| Logp: | 4.937 |
| Cas_registry_number: | 79902-63-9 |
| Drug_category: | Antilipemic Agents; Anticholesteremic Agents; HMG-CoA Reductase Inhibitors; ATC:C10AA01 |
| Indication: | For the treatment of hypercholesterolemia. |
| Pharmacology: | Simvastatin, the methylated form of lovastatin, is an oral antilipemic agent which inhibits HMG-CoA reductase. simvastatin is used in the treatment of primary hypercholesterolemia and is effective in reducing total and LDL-cholesterol as well as plasma triglycerides and apolipoprotein B. |
| Mechanism_of_action: | The 6-membered lactone ring of simvastatin is hydrolyzed in vivo to generate mevinolinic acid, an active metabolite structurally similar to HMG-CoA (hydroxymethylglutaryl CoA). Once hydrolyzed, simvastatin competes with HMG-CoA for HMG-CoA reductase, a hepatic microsomal enzyme. Interference with the activity of this enzyme reduces the quantity of mevalonic acid, a precursor of cholesterol. |
| Organisms_affected: | Humans and other mammals |
| Found: 1 active | as graph: single | with analogs |
| Species: | 9606 |
| Condition: | TMPPre003 |
| Replicates: | 2 |
| Raw OD Value: r im | 8529.0000±0 |
| Normalized OD Score: sc h | 0.6970±0 |
| Z-Score: | -8.4296±0 |
| p-Value: | 3.46764e-17 |
| Z-Factor: | -2.2007 |
| Fitness Defect: | 37.9005 |
| Bioactivity Statement: | Active |
| ps |
| DBLink | Rows returned: 37 | 1 2 3 4 5 6 7 Next >> |
| 2854 | [8-[2-(4-hydroxy-6-oxo-oxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate |
| 3962 | [8-[2-(4-hydroxy-6-oxo-oxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate |
| 53232 | [(1S,3R,7R,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronap hthalen-1-yl] (2S)-2-methylbutanoate |
| 54454 | [(1S,3R,7R,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronap hthalen-1-yl] 2,2-dimethylbutanoate |
| 64715 | [(1S,7R,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-oxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen -1-yl] (2S)-2-methylbutanoate |
| 129467 | [8-[2-(4-hydroxy-6-oxo-oxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-hydroxybutanoate |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 2780 | Additional Members: 9 | Rows returned: 5 |
| SPE01505803 | 0.452380952380952 |
| SPE01601000 | 0.276315789473684 |
| SPE01504236 | 0.211267605633803 |
| LAT006B08 | 0 |
| SPE01503977 | 0 |
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