Acetyl simvastatin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Acetyl simvastatin
DrugBank Accession Number
DB14648
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 460.611
Monoisotopic: 460.282489008
Chemical Formula
C27H40O6
Synonyms
  • 4'-acetylsimvastatin
  • Simvastatin acetate
  • Simvastatin acetate ester

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tricarboxylic acids and derivatives
Direct Parent
Tricarboxylic acids and derivatives
Alternative Parents
Fatty acid esters / Delta valerolactones / Oxanes / Carboxylic acid esters / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid ester / Delta valerolactone / Delta_valerolactone / Fatty acid ester / Fatty acyl / Hydrocarbon derivative / Lactone / Organic oxide
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
171OXS3HEK
CAS number
145576-25-6
InChI Key
OHVWRJDVJRNCPE-BIKFJBPRSA-N
InChI
InChI=1S/C27H40O6/c1-7-27(5,6)26(30)33-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-20-14-21(31-18(4)28)15-24(29)32-20/h8-9,12,16-17,20-23,25H,7,10-11,13-15H2,1-6H3/t16-,17-,20+,21+,22-,23-,25-/m0/s1
IUPAC Name
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-(acetyloxy)-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)OC(C)=O)[C@@H]12

References

General References
Not Available
ChemSpider
9987219
ZINC
ZINC000036454924

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0021 mg/mLALOGPS
logP5ALOGPS
logP4.9Chemaxon
logS-5.3ALOGPS
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area78.9 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity126.83 m3·mol-1Chemaxon
Polarizability50.83 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0229000000-f3496035fa25567e863f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-5901000000-0cdb60602a033083cccb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052s-9200000000-cedd1c7ae2a19a6e39ad
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001s-0297100000-624cf82e910f4949ec77
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9003200000-da81f65bffce119dc29e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-08i0-7849200000-f75ad6a0739db8eb23eb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-232.7775717
predicted
DarkChem Lite v0.1.0
[M-H]-210.35075
predicted
DeepCCS 1.0 (2019)
[M+H]+233.3088717
predicted
DarkChem Lite v0.1.0
[M+H]+212.17564
predicted
DeepCCS 1.0 (2019)
[M+Na]+233.4818717
predicted
DarkChem Lite v0.1.0
[M+Na]+217.79485
predicted
DeepCCS 1.0 (2019)

Drug created at September 01, 2018 23:12 / Updated at June 12, 2020 16:53