EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S491HH391H
EPA CompTox	DTXSID10197192

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S491HH391H

EPA CompTox

DTXSID10197192


InChI Key	PXZDWASDNFWKSD-UHFFFAOYSA-N
Smiles	C(Cc1nc(CC(c2ccccc2)c2ccccc2)no1)N1CCCCC1
InChI	InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2

InChI Key

PXZDWASDNFWKSD-UHFFFAOYSA-N

Smiles

C(Cc1nc(CC(c2ccccc2)c2ccccc2)no1)N1CCCCC1

InChI

InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2

Property Name	Value
Molecular Formula	C23H27N3O1
Molecular Weight	361.22
AlogP	4.47
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	42.16
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H27N3O1

Molecular Weight

361.22

AlogP

4.47

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

42.16

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	47543-65-7
NORMAN SUSDAT
FDA SRS	S491HH391H
PubChem	120508
ChemSpider	107586.0

Resources

Reference

CAS NUMBER

47543-65-7

NORMAN SUSDAT

FDA SRS

S491HH391H

PubChem

120508

ChemSpider

107586.0

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

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