EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2J6DQ1U5B5
EPA CompTox	DTXSID40152951

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2J6DQ1U5B5

EPA CompTox

DTXSID40152951


InChI Key	NCNFDKWULDWJDS-OAHLLOKOSA-N
Smiles	Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O
InChI	InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1

InChI Key

NCNFDKWULDWJDS-OAHLLOKOSA-N

Smiles

Cc1nccn1C[C@H]1CCc2c(c3cccc4c3n2CCC4)C1=O

InChI

InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1

Property Name	Value
Molecular Formula	C20H21N3O
Molecular Weight	319.17
AlogP	3.54
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	39.82
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H21N3O

Molecular Weight

319.17

AlogP

3.54

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

39.82

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	120635-74-7
NORMAN SUSDAT
FDA SRS	2J6DQ1U5B5
PubChem	6918107

Resources

Reference

CAS NUMBER

120635-74-7

NORMAN SUSDAT

FDA SRS

2J6DQ1U5B5

PubChem

6918107

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

CILANSETRON

Structure

Physicochemical Descriptors

Cross References