EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Y065P7MYR
EPA CompTox	DTXSID50212454

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Y065P7MYR

EPA CompTox

DTXSID50212454


InChI Key	HDNJXZZJFPCFHG-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c2nnc(C)nc2c3ccc(OC)cc3
InChI	InChI=1S/C18H17N3O2/c1-12-19-17(13-4-8-15(22-2)9-5-13)18(21-20-12)14-6-10-16(23-3)11-7-14/h4-11H,1-3H3

InChI Key

HDNJXZZJFPCFHG-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c2nnc(C)nc2c3ccc(OC)cc3

InChI

InChI=1S/C18H17N3O2/c1-12-19-17(13-4-8-15(22-2)9-5-13)18(21-20-12)14-6-10-16(23-3)11-7-14/h4-11H,1-3H3

Property Name	Value
Molecular Formula	C18H17N3O2
Molecular Weight	307.13
AlogP	3.53
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	57.13
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H17N3O2

Molecular Weight

307.13

AlogP

3.53

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

57.13

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	63119-27-7
NORMAN SUSDAT
FDA SRS	2Y065P7MYR

Resources

Reference

CAS NUMBER

63119-27-7

NORMAN SUSDAT

FDA SRS

2Y065P7MYR

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

ANITRAZAFEN

Structure

Physicochemical Descriptors

Cross References