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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127582
CHEMBL127582
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H21NO3S

Additional synonyms for CHEMBL127582 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCSc1cc(OC)c(CCNO)cc1OC
Standard InChI InChI=1S/C13H21NO3S/c1-4-7-18-13-9-11(16-2)10(5-6-14-15)8-12 ...
Download InChI
Standard InChI Key ASTNLROMDNGJLS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL127582

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
271.4 271.1242 2.81 8 76.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.53 5.36 3.25 3.25 1 18 0.56

Structural Alerts

There are 4 structural alerts for CHEMBL127582. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ASTNLROMDNGJLS-UHFFFAOYSA-N
Wikipedia HOT-7

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127582



EPA CompTox Dashboard DTXSID90658372
PubChem 44350017

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