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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 1.17 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 141472 55214 30566
ChEBI 132750
ChemicalBook CB7854246
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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