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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL496447
CHEMBL496447
Compound Name
ChEMBL Synonyms (-)-Ambrox
Max Phase 0
Trade Names
Molecular Formula C16H28O

Additional synonyms for CHEMBL496447 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]3(C)OCC[C@H]23
Standard InChI InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7- ...
Download InChI
Standard InChI Key YPZUZOLGGMJZJO-LQKXBSAESA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL496447

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
236.4 236.214 4.41 0 9.23 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.26 5.26 0 17 0.61

Structural Alerts

There are no structural alerts for CHEMBL496447

Compound Cross References

ChemSpider ChemSpider:YPZUZOLGGMJZJO-LQKXBSAESA-N
PubChem SID: 144212991
Wikipedia Ambroxan

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL496447



Brenda 195417
ChEBI 78307
ChemicalBook CB4423607
eMolecules 29535794
EPA CompTox Dashboard DTXSID0047113
FDA SRS TD34B3O8M9
IBM Patent System 5AB0FDE1FA0769FAE6E2DD3A0737F69E
MolPort MolPort-006-109-376
Nikkaji J14.107K
PubChem 10857465
PubChem: Thomson Pharma 15900876 16083421
SureChEMBL SCHEMBL114912
ZINC ZINC000001043941

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