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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL127509
CHEMBL127509
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H23NO3S

Additional synonyms for CHEMBL127509 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)Sc1cc(OC)c(CCNO)cc1OC
Standard InChI InChI=1S/C14H23NO3S/c1-5-10(2)19-14-9-12(17-3)11(6-7-15-16)8 ...
Download InChI
Standard InChI Key BUKIXGXYEUJJHQ-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL127509

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
285.4 285.1399 3.18 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 3.6 3.6 1 19 0.57

Structural Alerts

There are 4 structural alerts for CHEMBL127509. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BUKIXGXYEUJJHQ-UHFFFAOYSA-N
Wikipedia HOT-17

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL127509



EPA CompTox Dashboard DTXSID70658370
PubChem 44350007

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