EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	26HXE4B73P
EPA CompTox	DTXSID70878657

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

26HXE4B73P

EPA CompTox

DTXSID70878657


InChI Key	CFBQYWXPZVQQTN-QPTUXGOLSA-N
Smiles	OC1=CC=C2C(=C1)C34CCN(CCC=5C=CC=CC5)C(C2)C4CCCC3
InChI	InChI=1/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2

InChI Key

CFBQYWXPZVQQTN-QPTUXGOLSA-N

Smiles

OC1=CC=C2C(=C1)C34CCN(CCC=5C=CC=CC5)C(C2)C4CCCC3

InChI

InChI=1/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2

Property Name	Value
Molecular Formula	C24H29NO
Molecular Weight	347.22
AlogP	4.69
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	23.47
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C24H29NO

Molecular Weight

347.22

AlogP

4.69

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

23.47

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	468-07-5
NORMAN SUSDAT
FDA SRS	26HXE4B73P
PubChem	5362458

Resources

Reference

CAS NUMBER

468-07-5

NORMAN SUSDAT

FDA SRS

26HXE4B73P

PubChem

5362458

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

PHENOMORPHAN

Structure

Physicochemical Descriptors

Cross References