EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O00404969K
EPA CompTox	DTXSID001016882

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O00404969K

EPA CompTox

DTXSID001016882


InChI Key	IVDYZAAPOLNZKG-IVQWSGLRSA-N
Smiles	COC1(CCCC1)O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6S[C@@H]6C[C@]5(C)[C@H]4CC[C@]23C
InChI	InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20?,21+,22-,23-,24-/m0/s1

InChI Key

IVDYZAAPOLNZKG-IVQWSGLRSA-N

Smiles

COC1(CCCC1)O[C@H]2CC[C@H]3[C@@H]4CC[C@H]5CC6S[C@@H]6C[C@]5(C)[C@H]4CC[C@]23C

InChI

InChI=1S/C25H40O2S/c1-23-13-10-19-17(7-6-16-14-20-21(28-20)15-24(16,19)2)18(23)8-9-22(23)27-25(26-3)11-4-5-12-25/h16-22H,4-15H2,1-3H3/t16-,17-,18-,19-,20?,21+,22-,23-,24-/m0/s1

Property Name	Value
Molecular Formula	C25H40O2S1
Molecular Weight	404.27
AlogP	6.42
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	18.46
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C25H40O2S1

Molecular Weight

404.27

AlogP

6.42

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

18.46

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	21362-69-6
NORMAN SUSDAT
FDA SRS	O00404969K

Resources

Reference

CAS NUMBER

21362-69-6

NORMAN SUSDAT

FDA SRS

O00404969K

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

MEPITIOSTANE

Structure

Physicochemical Descriptors

Cross References