EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X3G4L02XQU
EPA CompTox	DTXSID0048266

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X3G4L02XQU

EPA CompTox

DTXSID0048266


InChI Key	FPGCYQVKNKEGRQ-UHFFFAOYSA-N
Smiles	COC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C(C1OC)C(=O)OC
InChI	InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3

InChI Key

FPGCYQVKNKEGRQ-UHFFFAOYSA-N

Smiles

COC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C(C1OC)C(=O)OC

InChI

InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C24H32N2O5
Molecular Weight	428.23
AlogP	2.93
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	73.02
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H32N2O5

Molecular Weight

428.23

AlogP

2.93

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

73.02

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	1178-28-5
NORMAN SUSDAT
FDA SRS	X3G4L02XQU

Resources

Reference

CAS NUMBER

1178-28-5

NORMAN SUSDAT

FDA SRS

X3G4L02XQU

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

METOSERPATE

Structure

Physicochemical Descriptors

Cross References