EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	78XGN2K5RX
EPA CompTox	DTXSID001029425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

78XGN2K5RX

EPA CompTox

DTXSID001029425


InChI Key	KLEPCGBEXOCIGS-FHZUCYEKSA-N
Smiles	CCOC(=O)Nc1ccc(SCC2CO[C@@](Cn3ccnc3)(O2)c4ccc(OC)cc4)cc1
InChI	InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)/t21?,24-/m0/s1

InChI Key

KLEPCGBEXOCIGS-FHZUCYEKSA-N

Smiles

CCOC(=O)Nc1ccc(SCC2CO[C@@](Cn3ccnc3)(O2)c4ccc(OC)cc4)cc1

InChI

InChI=1S/C24H27N3O5S/c1-3-30-23(28)26-19-6-10-22(11-7-19)33-15-21-14-31-24(32-21,16-27-13-12-25-17-27)18-4-8-20(29-2)9-5-18/h4-13,17,21H,3,14-16H2,1-2H3,(H,26,28)/t21?,24-/m0/s1

Property Name	Value
Molecular Formula	C24H27N3O5S1
Molecular Weight	469.17
AlogP	4.52
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	83.84
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C24H27N3O5S1

Molecular Weight

469.17

AlogP

4.52

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

83.84

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	124784-31-2
NORMAN SUSDAT
FDA SRS	78XGN2K5RX

Resources

Reference

CAS NUMBER

124784-31-2

NORMAN SUSDAT

FDA SRS

78XGN2K5RX

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

ERBULOZOLE

Structure

Physicochemical Descriptors

Cross References