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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1519055
CHEMBL1519055
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H22O2

Additional synonyms for CHEMBL1519055 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(OOC(C)(C)c1ccccc1)c2ccccc2
Standard InChI InChI=1S/C18H22O2/c1-17(2,15-11-7-5-8-12-15)19-20-18(3,4)16- ...
Download InChI
Standard InChI Key XMNIXWIUMCBBBL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1519055

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
270.4 270.162 4.81 5 18.46 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.17 4.17 2 20 0.57

Structural Alerts

There are 9 structural alerts for CHEMBL1519055. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XMNIXWIUMCBBBL-UHFFFAOYSA-N
PubChem SID: 144209583 SID: 144210389 SID: 17389057 SID: 26753114

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1519055



ACToR 80-43-3 188070-59-9
Brenda 18247 108743
ChemicalBook CB8211170
eMolecules 498052
EPA CompTox Dashboard DTXSID1025017
FDA SRS M51X2J0U9D
IBM Patent System 213E6A9535627A257DAADAC21E8CF5F7
MolPort MolPort-003-930-161
Nikkaji J2.836C
PubChem 6641
PubChem: Thomson Pharma 15221897
SureChEMBL SCHEMBL15450
ZINC ZINC000001687608

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