EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	27D37TX66Y

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

27D37TX66Y


InChI Key	DWCWLRAGCYGTNO-UHFFFAOYSA-N
Smiles	CN1C2CCC1CC(C2)OC3c4ccccc4N(C)[S](=O)(=O)c5ccccc35
InChI	InChI=1S/C22H26N2O3S/c1-23-15-11-12-16(23)14-17(13-15)27-22-18-7-3-5-9-20(18)24(2)28(25,26)21-10-6-4-8-19(21)22/h3-10,15-17,22H,11-14H2,1-2H3

InChI Key

DWCWLRAGCYGTNO-UHFFFAOYSA-N

Smiles

CN1C2CCC1CC(C2)OC3c4ccccc4N(C)[S](=O)(=O)c5ccccc35

InChI

InChI=1S/C22H26N2O3S/c1-23-15-11-12-16(23)14-17(13-15)27-22-18-7-3-5-9-20(18)24(2)28(25,26)21-10-6-4-8-19(21)22/h3-10,15-17,22H,11-14H2,1-2H3

Property Name	Value
Molecular Formula	C22H26N2O3S1
Molecular Weight	398.17
AlogP	3.56
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	49.85
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26N2O3S1

Molecular Weight

398.17

AlogP

3.56

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

49.85

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	28810-23-3
NORMAN SUSDAT
FDA SRS	27D37TX66Y

Resources

Reference

CAS NUMBER

28810-23-3

NORMAN SUSDAT

FDA SRS

27D37TX66Y

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

ZEPASTINE

Structure

Physicochemical Descriptors

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