EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	11030I5W3R
EPA CompTox	DTXSID30158821

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

11030I5W3R

EPA CompTox

DTXSID30158821


InChI Key	BSQFBMXCQIKYNI-UHFFFAOYSA-N
Smiles	COC1=CC=CC=C1CC(=O)C2=CN(C3=CC=CC=C32)CCC4CCCCC4
InChI	InChI=1S/C25H29NO2/c1-28-25-14-8-5-11-20(25)17-24(27)22-18-26(23-13-7-6-12-21(22)23)16-15-19-9-3-2-4-10-19/h5-8,11-14,18-19H,2-4,9-10,15-17H2,1H3

InChI Key

BSQFBMXCQIKYNI-UHFFFAOYSA-N

Smiles

COC1=CC=CC=C1CC(=O)C2=CN(C3=CC=CC=C32)CCC4CCCCC4

InChI

InChI=1S/C25H29NO2/c1-28-25-14-8-5-11-20(25)17-24(27)22-18-26(23-13-7-6-12-21(22)23)16-15-19-9-3-2-4-10-19/h5-8,11-14,18-19H,2-4,9-10,15-17H2,1H3

Property Name	Value
Molecular Formula	C25H29N1O2
Molecular Weight	375.22
AlogP	6.05
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	31.23
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H29N1O2

Molecular Weight

375.22

AlogP

6.05

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

31.23

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	1345970-42-4
NORMAN SUSDAT
FDA SRS	11030I5W3R
PubChem	53394099
ChemSpider	24751863.0

Resources

Reference

CAS NUMBER

1345970-42-4

NORMAN SUSDAT

FDA SRS

11030I5W3R

PubChem

53394099

ChemSpider

24751863.0

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

RCS-8

Structure

Physicochemical Descriptors

Cross References