EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W2KGP0434Y
EPA CompTox	DTXSID70868957

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W2KGP0434Y

EPA CompTox

DTXSID70868957


InChI Key	FFDDIHIPHFAQIN-UHFFFAOYSA-N
Smiles	CCCN1C(=O)c2ccccc2n3c(CN4CCCCC4)nnc13
InChI	InChI=1S/C18H23N5O/c1-2-10-22-17(24)14-8-4-5-9-15(14)23-16(19-20-18(22)23)13-21-11-6-3-7-12-21/h4-5,8-9H,2-3,6-7,10-13H2,1H3

InChI Key

FFDDIHIPHFAQIN-UHFFFAOYSA-N

Smiles

CCCN1C(=O)c2ccccc2n3c(CN4CCCCC4)nnc13

InChI

InChI=1S/C18H23N5O/c1-2-10-22-17(24)14-8-4-5-9-15(14)23-16(19-20-18(22)23)13-21-11-6-3-7-12-21/h4-5,8-9H,2-3,6-7,10-13H2,1H3

Property Name	Value
Molecular Formula	C18H23N5O1
Molecular Weight	325.19
AlogP	2.44
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	55.43
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H23N5O1

Molecular Weight

325.19

AlogP

2.44

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

55.43

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	86662-54-6
NORMAN SUSDAT
FDA SRS	W2KGP0434Y

Resources

Reference

CAS NUMBER

86662-54-6

NORMAN SUSDAT

FDA SRS

W2KGP0434Y

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

BINIZOLAST

Structure

Physicochemical Descriptors

Cross References