CETYLPYRIDINIUM CHLORIDE


Synonyms	Ceepryn Cepacol Cetylpyridinium chloride Cetylpyridinium chloride hydrate Cetylpyridinium chloride monohydrate Gppe dental rinse Gppe oral liq Merocet Merocets Merocets plus Merovit NB-002 NSC-14864 NSC-756673 Search
Status
Molecule Category	Salt-form
UNII	D9OM4SK49P

Structure


InChI Key	NFCRBQADEGXVDL-UHFFFAOYSA-M
Smiles	CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChI	InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H40ClNO
Molecular Weight	358.01
AlogP	6.46
Number of Rotational Bond	15.0
Polar Surface Area	3.88
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	22.0

Pharmacology

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	77.95-166.61
Unclassified protein	-	-	-	-	101-102

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	77.95-166.61
Escherichia coli	-	-	-	-	101-102

Cross References

Resources	Reference
ChEBI	3566
ChEMBL	CHEMBL2003538
FDA SRS	D9OM4SK49P
PubChem	22324
SureChEMBL	SCHEMBL93923

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).