EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VC4PBS252C
EPA CompTox	DTXSID50225862

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VC4PBS252C

EPA CompTox

DTXSID50225862


InChI Key	PAKGYCNZUGIDHV-UHFFFAOYSA-N
Smiles	CCCCC(=O)NC1(CCCC1)C(=O)NCc2ccc(cc2)c3ccccc3c4[nH]nnn4
InChI	InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)

InChI Key

PAKGYCNZUGIDHV-UHFFFAOYSA-N

Smiles

CCCCC(=O)NC1(CCCC1)C(=O)NCc2ccc(cc2)c3ccccc3c4[nH]nnn4

InChI

InChI=1S/C25H30N6O2/c1-2-3-10-22(32)27-25(15-6-7-16-25)24(33)26-17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-28-30-31-29-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,26,33)(H,27,32)(H,28,29,30,31)

Property Name	Value
Molecular Formula	C25H30N6O2
Molecular Weight	446.24
AlogP	5.45
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	119.64
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H30N6O2

Molecular Weight

446.24

AlogP

5.45

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

119.64

Heavy Atoms

33.0

Resources	Reference
NORMAN SUSDAT
FDA SRS	VC4PBS252C
PubChem	68617604
ChemSpider	27524630.0

Resources

Reference

NORMAN SUSDAT

FDA SRS

VC4PBS252C

PubChem

68617604

ChemSpider

27524630.0

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

SR-49498

Structure

Physicochemical Descriptors

Cross References