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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1444078
CHEMBL1444078
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H16O

Additional synonyms for CHEMBL1444078 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[C@@]12C[C@@H]1[C@@H](C)C(=O)C2
Standard InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2, ...
Download InChI
Standard InChI Key USMNOWBWPHYOEA-MRTMQBJTSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1444078

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
152.2 152.1201 2.26 1 17.07 -


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
- - 2.04 2.04 0 11 0.56

Structural Alerts

There are 1 structural alerts for CHEMBL1444078. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:USMNOWBWPHYOEA-MRTMQBJTSA-N
PubChem SID: 144208066 SID: 144212157 SID: 17389182 SID: 49718205

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1444078



ACToR 59573-80-7 76231-76-0
Brenda 90202
ChEBI 9577
eMolecules 494536
EPA CompTox Dashboard DTXSID3026148
FDA SRS R0SQ9G0DU5
Guide to Pharmacology 5344
Human Metabolome Database HMDB0036115
IBM Patent System 7CF9BFE1A9923D233A2F04A1BF76F689
KEGG Ligand C09906
LipidMaps LMPR0102120019
Metabolights MTBLC9577
Nikkaji J6.432G
PubChem 261491
PubChem: Thomson Pharma 16093344
SureChEMBL SCHEMBL122447
ZINC ZINC000004098408

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