EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WN2N4BHM3T
EPA CompTox	DTXSID00206707

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WN2N4BHM3T

EPA CompTox

DTXSID00206707


InChI Key	AFKJTHQMVIWPPA-UHFFFAOYSA-N
Smiles	COc1cc(=O)n(C)c2c1ccc(n2)N(C)C
InChI	InChI=1S/C12H15N3O2/c1-14(2)10-6-5-8-9(17-4)7-11(16)15(3)12(8)13-10/h5-7H,1-4H3

InChI Key

AFKJTHQMVIWPPA-UHFFFAOYSA-N

Smiles

COc1cc(=O)n(C)c2c1ccc(n2)N(C)C

InChI

InChI=1S/C12H15N3O2/c1-14(2)10-6-5-8-9(17-4)7-11(16)15(3)12(8)13-10/h5-7H,1-4H3

Property Name	Value
Molecular Formula	C12H15N3O2
Molecular Weight	233.12
AlogP	1.01
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	47.36
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H15N3O2

Molecular Weight

233.12

AlogP

1.01

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

47.36

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	57980-10-6
NORMAN SUSDAT
FDA SRS	WN2N4BHM3T
PubChem	93905
ChemSpider	84757.0

Resources

Reference

CAS NUMBER

57980-10-6

NORMAN SUSDAT

FDA SRS

WN2N4BHM3T

PubChem

93905

ChemSpider

84757.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

7-(DIMETHYLAMINO)-4-METHOXY-1-METHYL-1,8-NAPHTHYRIDIN-2(1H)-ONE

Structure

Physicochemical Descriptors

Cross References