EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EJL329H95R
EPA CompTox	DTXSID8052851

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EJL329H95R

EPA CompTox

DTXSID8052851


InChI Key	KEMOOQHMCGCZKH-FBHNJWQJSA-N
Smiles	CC(C)n1cc2CC3C(C[C@H](CN3C)C(=O)NC4CCCCC4)c5cccc1c25
InChI	InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1

InChI Key

KEMOOQHMCGCZKH-FBHNJWQJSA-N

Smiles

CC(C)n1cc2CC3C(C[C@H](CN3C)C(=O)NC4CCCCC4)c5cccc1c25

InChI

InChI=1S/C25H35N3O/c1-16(2)28-15-17-13-23-21(20-10-7-11-22(28)24(17)20)12-18(14-27(23)3)25(29)26-19-8-5-4-6-9-19/h7,10-11,15-16,18-19,21,23H,4-6,8-9,12-14H2,1-3H3,(H,26,29)/t18-,21?,23?/m1/s1

Property Name	Value
Molecular Formula	C25H35N3O1
Molecular Weight	393.28
AlogP	5.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	40.76
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H35N3O1

Molecular Weight

393.28

AlogP

5.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

40.76

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	121588-75-8
NORMAN SUSDAT
FDA SRS	EJL329H95R

Resources

Reference

CAS NUMBER

121588-75-8

NORMAN SUSDAT

FDA SRS

EJL329H95R

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

AMESERGIDE

Structure

Physicochemical Descriptors

Cross References