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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200838
CHEMBL1200838
Compound Name SIMETHICONE
ChEMBL Synonyms SIMETHICONE | GAS-X | ANTIFOAM A | SENTRY SIMETHICONE | MYLICON INFANT'S DROPS | MYLANTA GAS RELIEF | ANTIFOAM AF | SENTRY SIMETHICONE EMULSION
Max Phase 4 (Approved)
Trade Names MYLANTA GAS RELIEF | MYLICON INFANT'S DROPS | SENTRY SIMETHICONE | SENTRY SIMETHICONE EMULSION | GAS-X
Molecular Formula C10H28O2Si3

Additional synonyms for CHEMBL1200838 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)[SiH2]O[Si](C)(C)O[SiH2]C(C)(C)C
Standard InChI InChI=1S/C10H28O2Si3/c1-9(2,3)13-11-15(7,8)12-14-10(4,5)6/h1 ...
Download InChI
Standard InChI Key RCWJYRMHVVMYJL-UHFFFAOYSA-N

Sources

  • Orange Book
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200838

Molecule Features

CHEMBL1200838 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

Mechanism of Action ChEMBL Target References
Antifoaming agent Not Available PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma3ClinicalTrials
DiarrheaD003967HP:0002014diarrhea3ClinicalTrials
Urogenital NeoplasmsD014565EFO:0003863urogenital neoplasm3ClinicalTrials
InfertilityD007246EFO:0000545infertility3ClinicalTrials
Otitis MediaD010033EFO:0004992Otitis media2ClinicalTrials

Clinical Data

ClinicalTrials.gov SIMETHICONE
The Cochrane Collaboration SIMETHICONE

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
264.6 264.1397 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


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

Structural Alerts

There are no structural alerts for CHEMBL1200838

Compound Cross References

ChemSpider ChemSpider:RCWJYRMHVVMYJL-UHFFFAOYSA-N
Wikipedia Simethicone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200838



PubChem 131740050
ZINC ZINC000169761295

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