EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	40755Z8956
EPA CompTox	DTXSID20171488

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

40755Z8956

EPA CompTox

DTXSID20171488


InChI Key	ICAXEUYZCLRXKY-UHFFFAOYSA-N
Smiles	OCC1=COc2cc(OCCCN3CCC(CC3)c4noc5cc(F)ccc45)ccc2C1=O
InChI	InChI=1S/C25H25FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,15-16,29H,1,6-11,14H2

InChI Key

ICAXEUYZCLRXKY-UHFFFAOYSA-N

Smiles

OCC1=COc2cc(OCCCN3CCC(CC3)c4noc5cc(F)ccc45)ccc2C1=O

InChI

InChI=1S/C25H25FN2O5/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30/h2-5,12-13,15-16,29H,1,6-11,14H2

Property Name	Value
Molecular Formula	C25H25F1N2O5
Molecular Weight	452.17
AlogP	4.21
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	88.94
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H25F1N2O5

Molecular Weight

452.17

AlogP

4.21

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

88.94

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	183849-43-6
NORMAN SUSDAT
FDA SRS	40755Z8956

Resources

Reference

CAS NUMBER

183849-43-6

NORMAN SUSDAT

FDA SRS

40755Z8956

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

ABAPERIDONE

Structure

Physicochemical Descriptors

Cross References