EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZBD6Y9UT6T
EPA CompTox	DTXSID30969434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZBD6Y9UT6T

EPA CompTox

DTXSID30969434


InChI Key	UOQIGMZTLWHOOA-UHFFFAOYSA-N
Smiles	OC(COC1(CCCCC1)C#C)CN2CCN(CC2)c3ccc(F)cc3
InChI	InChI=1S/C21H29FN2O2/c1-2-21(10-4-3-5-11-21)26-17-20(25)16-23-12-14-24(15-13-23)19-8-6-18(22)7-9-19/h1,6-9,20,25H,3-5,10-17H2

InChI Key

UOQIGMZTLWHOOA-UHFFFAOYSA-N

Smiles

OC(COC1(CCCCC1)C#C)CN2CCN(CC2)c3ccc(F)cc3

InChI

InChI=1S/C21H29FN2O2/c1-2-21(10-4-3-5-11-21)26-17-20(25)16-23-12-14-24(15-13-23)19-8-6-18(22)7-9-19/h1,6-9,20,25H,3-5,10-17H2

Property Name	Value
Molecular Formula	C21H29F1N2O2
Molecular Weight	360.22
AlogP	2.66
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	35.94
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H29F1N2O2

Molecular Weight

360.22

AlogP

2.66

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

35.94

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	54340-64-6
NORMAN SUSDAT
FDA SRS	ZBD6Y9UT6T

Resources

Reference

CAS NUMBER

54340-64-6

NORMAN SUSDAT

FDA SRS

ZBD6Y9UT6T

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

FLUCIPRAZINE

Structure

Physicochemical Descriptors

Cross References