PIPERONYL BUTOXIDE


Synonyms	NSC-8401 Piperonyl butoxide Piperonyl butoxide technical
Status
Molecule Category	UNKNOWN
UNII	LWK91TU9AH
EPA CompTox	DTXSID1021166


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

Structure


InChI Key	FIPWRIJSWJWJAI-UHFFFAOYSA-N
Smiles	CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
InChI	InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H30O5
Molecular Weight	338.44
AlogP	3.72
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	13.0
Polar Surface Area	46.15
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Bioactivity

Mechanism of Action	Action	Reference
Cytochrome P450 inhibitor	INHIBITOR	PubMed

Cross References

Resources	Reference
ChEBI	32687
ChEMBL	CHEMBL1201131
DrugBank	DB09350
DrugCentral	4276
FDA SRS	LWK91TU9AH
KEGG	C18880
PubChem	5794
SureChEMBL	SCHEMBL5490
ZINC	ZINC000003875342

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).