EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0P1AN6K49Q
EPA CompTox	DTXSID60144535

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0P1AN6K49Q

EPA CompTox

DTXSID60144535


InChI Key	HDPDWVAJUZMKRW-UHFFFAOYSA-N
Smiles	OCCN1CCN(CCCN2c3ccsc3Sc4ccc(cc24)C(F)(F)F)CC1
InChI	InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2

InChI Key

HDPDWVAJUZMKRW-UHFFFAOYSA-N

Smiles

OCCN1CCN(CCCN2c3ccsc3Sc4ccc(cc24)C(F)(F)F)CC1

InChI

InChI=1S/C20H24F3N3OS2/c21-20(22,23)15-2-3-18-17(14-15)26(16-4-13-28-19(16)29-18)6-1-5-24-7-9-25(10-8-24)11-12-27/h2-4,13-14,27H,1,5-12H2

Property Name	Value
Molecular Formula	C20H24F3N3O1S2
Molecular Weight	443.13
AlogP	4.37
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	29.95
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H24F3N3O1S2

Molecular Weight

443.13

AlogP

4.37

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

29.95

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	10202-40-1
NORMAN SUSDAT
FDA SRS	0P1AN6K49Q

Resources

Reference

CAS NUMBER

10202-40-1

NORMAN SUSDAT

FDA SRS

0P1AN6K49Q

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

FLUTIZENOL

Structure

Physicochemical Descriptors

Cross References