EcoDrugPlus


Synonyms	J8.659B Pyrovalerone
Status
Molecule Category	Free-form
UNII	VOU69C02JP


InChI Key	SWUVZKWCOBGPTH-UHFFFAOYSA-N
Smiles	CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChI	InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C16H23NO
Molecular Weight	245.37
AlogP	3.44
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	20.31
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	18.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family	-	28.3-52	-	8-195	-

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	28.3-52	-	8-195	-

Resources	Reference
ChEBI	134998
ChEMBL	CHEMBL201960
DrugCentral	3511
FDA SRS	VOU69C02JP
PubChem	14373
SureChEMBL	SCHEMBL164376

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PYROVALERONE

Structure

Physicochemical Descriptors

Pharmacology

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