EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3066899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3066899


InChI Key	INAAIJLSXJJHOZ-UHFFFAOYSA-N
Smiles	CN1CCN(CC1)c1cc2c(cc1)nc([nH]2)c1cc2c([nH]c(=C3C=CC(=O)C=C3)[nH]2)cc1
InChI	InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,26,28H,10-13H2,1H3,(H,27,29)

InChI Key

INAAIJLSXJJHOZ-UHFFFAOYSA-N

Smiles

CN1CCN(CC1)c1cc2c(cc1)nc([nH]2)c1cc2c([nH]c(=C3C=CC(=O)C=C3)[nH]2)cc1

InChI

InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,26,28H,10-13H2,1H3,(H,27,29)

Property Name	Value
Molecular Formula	C25H24N6O1
Molecular Weight	424.2
AlogP	3.73
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	76.29
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H24N6O1

Molecular Weight

424.2

AlogP

3.73

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

76.29

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	23491-44-3
NORMAN SUSDAT
PubChem	2392
ChemSpider	21172902.0

Resources

Reference

CAS NUMBER

23491-44-3

NORMAN SUSDAT

PubChem

2392

ChemSpider

21172902.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENOL, 4-[5-(4-METHYL-1-PIPERAZINYL)[2,5'-BI-1H-BENZIMIDAZOL]-2'-YL]-

Structure

Physicochemical Descriptors

Cross References