EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7E521JYJ4X
EPA CompTox	DTXSID201024552

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7E521JYJ4X

EPA CompTox

DTXSID201024552


InChI Key	OPPLDIXFHYTSSR-UHFFFAOYSA-N
Smiles	CN1CCCC1=NC(=Nc2ccccc2)N3CCOCC3.OC(=O)C=CC(O)=O
InChI	InChI=1S/C16H22N4O/c1-19-9-5-8-15(19)18-16(20-10-12-21-13-11-20)17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3

InChI Key

OPPLDIXFHYTSSR-UHFFFAOYSA-N

Smiles

CN1CCCC1=NC(=Nc2ccccc2)N3CCOCC3.OC(=O)C=CC(O)=O

InChI

InChI=1S/C16H22N4O/c1-19-9-5-8-15(19)18-16(20-10-12-21-13-11-20)17-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3

Property Name	Value
Molecular Formula	C16H22N4O1
Molecular Weight	286.18
AlogP	2.13
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	40.43
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22N4O1

Molecular Weight

286.18

AlogP

2.13

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

40.43

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	75358-37-1
NORMAN SUSDAT
FDA SRS	7E521JYJ4X

Resources

Reference

CAS NUMBER

75358-37-1

NORMAN SUSDAT

FDA SRS

7E521JYJ4X

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

LINOGLIRIDE

Structure

Physicochemical Descriptors

Cross References