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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL424890
CHEMBL424890
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16BrNO2

Additional synonyms for CHEMBL424890 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(Br)c(OC)c2CCC(CN)c12
Standard InChI InChI=1S/C12H16BrNO2/c1-15-10-5-9(13)12(16-2)8-4-3-7(6-14)11 ...
Download InChI
Standard InChI Key HCLPGYNQMVSQIM-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL424890

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
286.2 285.0364 2.41 3 44.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.62 3.21 1.04 1 16 0.93

Structural Alerts

There are 2 structural alerts for CHEMBL424890. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HCLPGYNQMVSQIM-UHFFFAOYSA-N
Wikipedia 2CB-Ind

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL424890



BindingDB 50194751
EPA CompTox Dashboard DTXSID70582080
PubChem 16086368
PubChem: Thomson Pharma 24732328

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