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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14245
CHEMBL14245
Compound Name BUTYL ALCOHOL
ChEMBL Synonyms BUTYL ALCOHOL
Max Phase 0
Trade Names
Molecular Formula C4H10O

Additional synonyms for CHEMBL14245 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCO
Standard InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
Standard InChI Key LRHPLDYGYMQRHN-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL14245

Molecule Features

CHEMBL14245 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 BUTYL ALCOHOL
The Cochrane Collaboration BUTYL ALCOHOL

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
74.1 74.0732 0.78 2 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
- - .84 .84 0 5 0.51

Structural Alerts

There are no structural alerts for CHEMBL14245

Compound Cross References

ChemSpider ChemSpider:LRHPLDYGYMQRHN-UHFFFAOYSA-N
PubChem SID: 144204597 SID: 144207939 SID: 17388872 SID: 17389645
Wikipedia N-Butanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14245



ACToR 107569-51-7 71-36-3 35296-72-1
BindingDB 36173
Brenda 629 556 2646 626 92807 29828
ChEBI 28885
ChemicalBook CB9113046
DrugBank DB02145
eMolecules 483535
EPA CompTox Dashboard DTXSID1021740
FDA SRS 8PJ61P6TS3
Human Metabolome Database HMDB0004327
KEGG Ligand C06142
LipidMaps LMFA05000109
Mcule MCULE-1571156443
Metabolights MTBLC28885
MolPort MolPort-000-872-034
Nikkaji J2.374D
NMRShiftDB 10016622
PDBe 1BO
PubChem 263
PubChem: Thomson Pharma 15218624
Rhea 28885
SureChEMBL SCHEMBL532
ZINC ZINC000001530354

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