EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	46475LV84I
EPA CompTox	DTXSID4048432

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

46475LV84I

EPA CompTox

DTXSID4048432


InChI Key	BFNCJMURTMZBTE-UHFFFAOYSA-N
Smiles	CCc1cccc(c1)N(C)C(N)=Nc2cccc3ccccc23
InChI	InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)

InChI Key

BFNCJMURTMZBTE-UHFFFAOYSA-N

Smiles

CCc1cccc(c1)N(C)C(N)=Nc2cccc3ccccc23

InChI

InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)

Property Name	Value
Molecular Formula	C20H21N3
Molecular Weight	303.17
AlogP	4.89
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	39.12
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H21N3

Molecular Weight

303.17

AlogP

4.89

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

39.12

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	137159-92-3
NORMAN SUSDAT
FDA SRS	46475LV84I

Resources

Reference

CAS NUMBER

137159-92-3

NORMAN SUSDAT

FDA SRS

46475LV84I

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

APTIGANEL

Structure

Physicochemical Descriptors

Cross References