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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44658
CHEMBL44658
Compound Name AMYLENE HYDRATE
ChEMBL Synonyms AMYLENE HYDRATE
Max Phase 0
Trade Names
Molecular Formula C5H12O

Additional synonyms for CHEMBL44658 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)(C)O
Standard InChI InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3
Standard InChI Key MSXVEPNJUHWQHW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL44658

Molecule Features

CHEMBL44658 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov AMYLENE HYDRATE
The Cochrane Collaboration AMYLENE HYDRATE

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
88.2 88.0888 1.1 1 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.09 1.09 0 6 0.51

Structural Alerts

There are no structural alerts for CHEMBL44658

Compound Cross References

ChemSpider ChemSpider:MSXVEPNJUHWQHW-UHFFFAOYSA-N
PubChem SID: 144212673
Wikipedia Tert-Amyl_alcohol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44658



ACToR 75-85-4
Brenda 134014 108141 57123 54410 55214 141472 30566
ChEBI 132750
eMolecules 483130
EPA CompTox Dashboard DTXSID0041436
FDA SRS 69C393R11Z
Human Metabolome Database HMDB0033772
IBM Patent System 039E42C4E5FCEA80089E7482529FB3C5
Mcule MCULE-7894262803
MolPort MolPort-001-783-295
Nikkaji J4.164E
NMRShiftDB 10008912
PubChem 6405
PubChem: Thomson Pharma 14818080
Rhea 132750
SureChEMBL SCHEMBL10721
ZINC ZINC000001481970

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