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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL126203
CHEMBL126203
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO3

Additional synonyms for CHEMBL126203 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CCN)cc(OC)c1OC(C)C
Standard InChI InChI=1S/C13H21NO3/c1-9(2)17-13-11(15-3)7-10(5-6-14)8-12(13) ...
Download InChI
Standard InChI Key UBNHYNYMUORHAM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL126203

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
239.3 239.1521 1.99 6 53.71 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.59 1.4 -.74 1 17 0.82

Structural Alerts

There are no structural alerts for CHEMBL126203

Compound Cross References

ChemSpider ChemSpider:UBNHYNYMUORHAM-UHFFFAOYSA-N
Wikipedia Isoproscaline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL126203



EPA CompTox Dashboard DTXSID70215088
IBM Patent System 47F1C9EE0A11031D19A1274A9A566E26
Nikkaji J1.607.906E
PubChem 15102787
SureChEMBL SCHEMBL1968791
ZINC ZINC000027298475

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