OCTENIDINE


Synonyms	Octenidine
Status
Molecule Category	UNKNOWN
ATC	R02AA21
UNII	OZE0372S5A
EPA CompTox	DTXSID70221427


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	ZVXNYZWXUADSRV-UHFFFAOYSA-N
Smiles	CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1
InChI	InChI=1S/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C36H62N4
Molecular Weight	550.92
AlogP	9.63
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	25.0
Polar Surface Area	34.58
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	40.0

Bioactivity

Mechanism of Action	Action	Reference
Antiseptic	None	Other PubMed PubMed

Cross References

Resources	Reference
ChEBI	135826
ChEMBL	CHEMBL1199480
DrugBank	DB12624
DrugCentral	3394
FDA SRS	OZE0372S5A
PubChem	51167
SureChEMBL	SCHEMBL124821
ZINC	ZINC000008214632

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).