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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127595
CHEMBL127595
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO3S

Additional synonyms for CHEMBL127595 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCSc1cc(OC)c(CCNO)cc1OC
Standard InChI InChI=1S/C12H19NO3S/c1-4-17-12-8-10(15-2)9(5-6-13-14)7-11(12 ...
Download InChI
Standard InChI Key XGFJCRNRWOXGQM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL127595

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
257.4 257.1086 2.28 7 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 2.74 2.74 1 17 0.58

Structural Alerts

There are 4 structural alerts for CHEMBL127595. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XGFJCRNRWOXGQM-UHFFFAOYSA-N
Wikipedia HOT-2

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127595



EPA CompTox Dashboard DTXSID00658383
IBM Patent System D8F5E8171B8DEE31D07447EE49ED0C29
PubChem 44350142

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