EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0047371

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0047371


InChI Key	FTLQSQQQFMZPKO-UHFFFAOYSA-N
Smiles	C1CN(CCC1C2=CC(=CC=C2)CN)C(=O)C3=CC=C(O3)C#CC4=CC=CC=C4F
InChI	InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2

InChI Key

FTLQSQQQFMZPKO-UHFFFAOYSA-N

Smiles

C1CN(CCC1C2=CC(=CC=C2)CN)C(=O)C3=CC=C(O3)C#CC4=CC=CC=C4F

InChI

InChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2

Property Name	Value
Molecular Formula	C25H23F1N2O2
Molecular Weight	402.17
AlogP	4.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	59.47
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C25H23F1N2O2

Molecular Weight

402.17

AlogP

4.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

59.47

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	725228-45-5
NORMAN SUSDAT
PubChem	9801235
ChemSpider	7976997.0

Resources

Reference

CAS NUMBER

725228-45-5

NORMAN SUSDAT

PubChem

9801235

ChemSpider

7976997.0

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

AVE5638

Structure

Physicochemical Descriptors

Cross References