EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AR6Y753ARL

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AR6Y753ARL


InChI Key	NKJQZSDCCLDOQH-UHFFFAOYSA-N
Smiles	[H+].[Cl-].CCN1CCC(C1C)=C2c3ccccc3CCc4ccccc24
InChI	InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3

InChI Key

NKJQZSDCCLDOQH-UHFFFAOYSA-N

Smiles

[H+].[Cl-].CCN1CCC(C1C)=C2c3ccccc3CCc4ccccc24

InChI

InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3

Property Name	Value
Molecular Formula	C22H25N1
Molecular Weight	303.2
AlogP	4.7
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	3.24
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H25N1

Molecular Weight

303.2

AlogP

4.7

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

3.24

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	16378-21-5
NORMAN SUSDAT
FDA SRS	AR6Y753ARL

Resources

Reference

CAS NUMBER

16378-21-5

NORMAN SUSDAT

FDA SRS

AR6Y753ARL

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...

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Last update: Monday, 3 November 2025

PIROHEPTINE

Structure

Physicochemical Descriptors

Cross References