EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JU27887FWK
EPA CompTox	DTXSID20868609

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JU27887FWK

EPA CompTox

DTXSID20868609


InChI Key	LBYXPDAENJSHDD-UHFFFAOYSA-N
Smiles	COc1cc(ccc1O)C(=O)Nc2ccccc2CCC3CCCCN3C
InChI	InChI=1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26)

InChI Key

LBYXPDAENJSHDD-UHFFFAOYSA-N

Smiles

COc1cc(ccc1O)C(=O)Nc2ccccc2CCC3CCCCN3C

InChI

InChI=1S/C22H28N2O3/c1-24-14-6-5-8-18(24)12-10-16-7-3-4-9-19(16)23-22(26)17-11-13-20(25)21(15-17)27-2/h3-4,7,9,11,13,15,18,25H,5-6,8,10,12,14H2,1-2H3,(H,23,26)

Property Name	Value
Molecular Formula	C22H28N2O3
Molecular Weight	368.21
AlogP	4.45
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	65.29
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H28N2O3

Molecular Weight

368.21

AlogP

4.45

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

65.29

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	81329-71-7
NORMAN SUSDAT
FDA SRS	JU27887FWK

Resources

Reference

CAS NUMBER

81329-71-7

NORMAN SUSDAT

FDA SRS

JU27887FWK

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

MODECAINIDE

Structure

Physicochemical Descriptors

Cross References