EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WN39J7F617
EPA CompTox	DTXSID101024242

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WN39J7F617

EPA CompTox

DTXSID101024242


InChI Key	NAWCPJNPSJBJGQ-YOFSQIOKSA-N
Smiles	CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3c4ccccc4CCc5ccccc35
InChI	InChI=1S/C24H27NO2/c1-25-18-12-13-19(25)15-20(14-18)27-24(26)23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20?

InChI Key

NAWCPJNPSJBJGQ-YOFSQIOKSA-N

Smiles

CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3c4ccccc4CCc5ccccc35

InChI

InChI=1S/C24H27NO2/c1-25-18-12-13-19(25)15-20(14-18)27-24(26)23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20?

Property Name	Value
Molecular Formula	C24H27N1O2
Molecular Weight	361.2
AlogP	4.09
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	29.54
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H27N1O2

Molecular Weight

361.2

AlogP

4.09

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

29.54

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	602-40-4
NORMAN SUSDAT
FDA SRS	WN39J7F617

Resources

Reference

CAS NUMBER

602-40-4

NORMAN SUSDAT

FDA SRS

WN39J7F617

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

CYHEPTROPINE

Structure

Physicochemical Descriptors

Cross References