EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NG25Z8EW4V
EPA CompTox	DTXSID60161060

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NG25Z8EW4V

EPA CompTox

DTXSID60161060


InChI Key	RBPFEPGTRLLUKI-UHFFFAOYSA-N
Smiles	CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1
InChI	InChI=1S/C25H22N6O3/c1-3-34-25-26-21-10-6-9-20(24(32)33-2)22(21)31(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-29-30-28-23/h4-14H,3,15H2,1-2H3,(H,27,28,29,30)

InChI Key

RBPFEPGTRLLUKI-UHFFFAOYSA-N

Smiles

CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)c1c(cccc1)c1n[nH]nn1

InChI

InChI=1S/C25H22N6O3/c1-3-34-25-26-21-10-6-9-20(24(32)33-2)22(21)31(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-27-29-30-28-23/h4-14H,3,15H2,1-2H3,(H,27,28,29,30)

Property Name	Value
Molecular Formula	C25H22N6O3
Molecular Weight	454.18
AlogP	4.12
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	107.81
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H22N6O3

Molecular Weight

454.18

AlogP

4.12

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

107.81

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	139481-69-9
NORMAN SUSDAT
FDA SRS	NG25Z8EW4V
PubChem	15654696
ChemSpider	10798464.0

Resources

Reference

CAS NUMBER

139481-69-9

NORMAN SUSDAT

FDA SRS

NG25Z8EW4V

PubChem

15654696

ChemSpider

10798464.0

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

METHYL CANDESARTAN

Structure

Physicochemical Descriptors

Cross References