EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CW5S8OP3VO
EPA CompTox	DTXSID90970728

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CW5S8OP3VO

EPA CompTox

DTXSID90970728


InChI Key	DBEYVIGIPJSTOR-FHWLQOOXSA-N
Smiles	CC(=C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H]5CCCN5C4=O)C
InChI	InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1

InChI Key

DBEYVIGIPJSTOR-FHWLQOOXSA-N

Smiles

CC(=C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H]5CCCN5C4=O)C

InChI

InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1

Property Name	Value
Molecular Formula	C22H25N3O3
Molecular Weight	379.19
AlogP	2.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	65.64
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H25N3O3

Molecular Weight

379.19

AlogP

2.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

65.64

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	55387-45-6
NORMAN SUSDAT
FDA SRS	CW5S8OP3VO
PubChem	403923
ChemSpider	357779.0

Resources

Reference

CAS NUMBER

55387-45-6

NORMAN SUSDAT

FDA SRS

CW5S8OP3VO

PubChem

403923

ChemSpider

357779.0

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

FUMITREMORGIN C

Structure

Physicochemical Descriptors

Cross References