EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FDP9A2F6YL
EPA CompTox	DTXSID20165660

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FDP9A2F6YL

EPA CompTox

DTXSID20165660


InChI Key	NPWTVYBPSXCRPM-UHFFFAOYSA-N
Smiles	CCOCCn1c2ccccc2nc1C3CCN(CC3)CCc4ccc(cc4)C(C)(C)C
InChI	InChI=1S/C28H39N3O/c1-5-32-21-20-31-26-9-7-6-8-25(26)29-27(31)23-15-18-30(19-16-23)17-14-22-10-12-24(13-11-22)28(2,3)4/h6-13,23H,5,14-21H2,1-4H3

InChI Key

NPWTVYBPSXCRPM-UHFFFAOYSA-N

Smiles

CCOCCn1c2ccccc2nc1C3CCN(CC3)CCc4ccc(cc4)C(C)(C)C

InChI

InChI=1S/C28H39N3O/c1-5-32-21-20-31-26-9-7-6-8-25(26)29-27(31)23-15-18-30(19-16-23)17-14-22-10-12-24(13-11-22)28(2,3)4/h6-13,23H,5,14-21H2,1-4H3

Property Name	Value
Molecular Formula	C28H39N3O1
Molecular Weight	433.31
AlogP	5.79
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	30.29
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C28H39N3O1

Molecular Weight

433.31

AlogP

5.79

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

30.29

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	154541-72-7
NORMAN SUSDAT
FDA SRS	FDP9A2F6YL

Resources

Reference

CAS NUMBER

154541-72-7

NORMAN SUSDAT

FDA SRS

FDP9A2F6YL

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

ALINASTINE

Structure

Physicochemical Descriptors

Cross References