EcoDrugPlus


Synonyms	Arecoline
Molecule Category	Free-form
UNII	4ALN5933BH
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Arecoline

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	HJJPJSXJAXAIPN-UHFFFAOYSA-N
Smiles	COC(=O)C1=CCCN(C)C1
InChI	InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3

InChI Key

HJJPJSXJAXAIPN-UHFFFAOYSA-N

Smiles

COC(=O)C1=CCCN(C)C1

InChI

InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3

Property Name	Value
Molecular Formula	C8H13NO2
Molecular Weight	155.19
AlogP	0.74
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H13NO2

Molecular Weight

155.19

AlogP

0.74

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

29.54

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

11.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Apis mellifera	-	-	-	240000	-
Musca domestica	-	-	-	516000	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Apis mellifera

240000

Musca domestica

516000

Resources	Reference
ChEMBL	CHEMBL7303
FDA SRS	4ALN5933BH
PubChem	2230
SureChEMBL	SCHEMBL44065
ZINC	ZINC01531674

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

ZINC

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

ARECOLINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References