EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3DK1X2C37M
EPA CompTox	DTXSID70174085

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3DK1X2C37M

EPA CompTox

DTXSID70174085


InChI Key	FRPGWHUNVVKIGD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC(=S)Nc1cc(C)c(O)c(C)c1C
InChI	InChI=1S/C23H39NOS/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(26)24-21-17-18(2)23(25)20(4)19(21)3/h17,25H,5-16H2,1-4H3,(H,24,26)

InChI Key

FRPGWHUNVVKIGD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCC(=S)Nc1cc(C)c(O)c(C)c1C

InChI

InChI=1S/C23H39NOS/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(26)24-21-17-18(2)23(25)20(4)19(21)3/h17,25H,5-16H2,1-4H3,(H,24,26)

Property Name	Value
Molecular Formula	C23H39N1O1S1
Molecular Weight	377.28
AlogP	7.76
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	32.26
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C23H39N1O1S1

Molecular Weight

377.28

AlogP

7.76

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

32.26

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	202340-45-2
NORMAN SUSDAT
FDA SRS	3DK1X2C37M

Resources

Reference

CAS NUMBER

202340-45-2

NORMAN SUSDAT

FDA SRS

3DK1X2C37M

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

EFLUCIMIBE

Structure

Physicochemical Descriptors

Cross References