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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1047
CHEMBL1047
Compound Name TOCOPHEROL ACETATE
ChEMBL Synonyms TOCOPHEROL ACETATE | ALPHA-TOCOPHEROL ACETATE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C31H52O3

Additional synonyms for CHEMBL1047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)C)c( ...
Download SMILES
Standard InChI InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12- ...
Download InChI
Standard InChI Key ZAKOWWREFLAJOT-CEFNRUSXSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1047

Molecule Features

CHEMBL1047 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:Y Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

ClinicalTrials.gov TOCOPHEROL ACETATE
The Cochrane Collaboration TOCOPHEROL ACETATE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
472.7 472.3916 10.45 14 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 10.69 10.69 1 34 0.2

Structural Alerts

There are 5 structural alerts for CHEMBL1047. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZAKOWWREFLAJOT-CEFNRUSXSA-N
DailyMed alpha-tocopherol acetate
PubChem SID: 144205044 SID: 144205117 SID: 144207016 SID: 144213754 SID: 170465444 SID: 29218011 SID: 57264399
Wikipedia Tocopheryl_acetate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1047



ACToR 133-80-2 52225-20-4
Brenda 119117
ChEBI 32321
DrugBank DB14002
DrugCentral 4195
eMolecules 491649 29534669
EPA CompTox Dashboard DTXSID3021356 DTXSID1031096
FDA SRS A7E6112E4N
IBM Patent System 30BC9D24CB915B2BC685E5311348FAAA
KEGG Ligand C13202
MolPort MolPort-003-928-528
Nikkaji J24.807J
PubChem 86472
PubChem: Thomson Pharma 14809705 16259215
SureChEMBL SCHEMBL22298
ZINC ZINC000004172337

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZAKOWWREFLAJOT-CEFNRUSXSA-N spacer
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