EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F52O5YF6CA

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F52O5YF6CA


InChI Key	CCUOZZURYIZOKX-FQJNFEMKSA-N
Smiles	OCC[C@@H]1CCN(CCC=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1
InChI	InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+

InChI Key

CCUOZZURYIZOKX-FQJNFEMKSA-N

Smiles

OCC[C@@H]1CCN(CCC=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1

InChI

InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+

Property Name	Value
Molecular Formula	C24H25F4N1O1S1
Molecular Weight	451.16
AlogP	6.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	23.47
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H25F4N1O1S1

Molecular Weight

451.16

AlogP

6.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

23.47

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	54341-02-5
NORMAN SUSDAT
FDA SRS	F52O5YF6CA

Resources

Reference

CAS NUMBER

54341-02-5

NORMAN SUSDAT

FDA SRS

F52O5YF6CA

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

PIFLUTIXOL

Structure

Physicochemical Descriptors

Cross References