EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	89RBZ66NVC
EPA CompTox	DTXSID201318343

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

89RBZ66NVC

EPA CompTox

DTXSID201318343


InChI Key	MHNNVDILNTUWNS-UHFFFAOYSA-N
Smiles	CN1CC2CC(CC(C1)N2C)NC(=O)c3n[nH]c4ccccc34
InChI	InChI=1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)

InChI Key

MHNNVDILNTUWNS-UHFFFAOYSA-N

Smiles

CN1CC2CC(CC(C1)N2C)NC(=O)c3n[nH]c4ccccc34

InChI

InChI=1S/C17H23N5O/c1-21-9-12-7-11(8-13(10-21)22(12)2)18-17(23)16-14-5-3-4-6-15(14)19-20-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,23)(H,19,20)

Property Name	Value
Molecular Formula	C17H23N5O1
Molecular Weight	313.19
AlogP	1.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	64.26
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H23N5O1

Molecular Weight

313.19

AlogP

1.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

64.26

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	141549-75-9
NORMAN SUSDAT
FDA SRS	89RBZ66NVC

Resources

Reference

CAS NUMBER

141549-75-9

NORMAN SUSDAT

FDA SRS

89RBZ66NVC

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

INDISETRON

Structure

Physicochemical Descriptors

Cross References