EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	875AQ866X1
EPA CompTox	DTXSID301046434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

875AQ866X1

EPA CompTox

DTXSID301046434


InChI Key	FMHQJXGMLMSMLC-GUNZQCIYSA-N
Smiles	CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)C(C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O
InChI	InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13?,14-,16+,18-,19-,22+,23-,24-/m0/s1

InChI Key

FMHQJXGMLMSMLC-GUNZQCIYSA-N

Smiles

CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)C(C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O

InChI

InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13?,14-,16+,18-,19-,22+,23-,24-/m0/s1

Property Name	Value
Molecular Formula	C24H38N4O4S1
Molecular Weight	478.26
AlogP	3.44
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	131.92
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C24H38N4O4S1

Molecular Weight

478.26

AlogP

3.44

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

131.92

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	76530-44-4
NORMAN SUSDAT
FDA SRS	875AQ866X1

Resources

Reference

CAS NUMBER

76530-44-4

NORMAN SUSDAT

FDA SRS

875AQ866X1

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

AZAMULIN

Structure

Physicochemical Descriptors

Cross References