EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	82V2M8K24R
EPA CompTox	DTXSID40870284

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

82V2M8K24R

EPA CompTox

DTXSID40870284


InChI Key	HBUJYEUPIIJJOS-PBHICJAKSA-N
Smiles	O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1
InChI	InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m1/s1

InChI Key

HBUJYEUPIIJJOS-PBHICJAKSA-N

Smiles

O=C([C@@H](O)CO)N1CC=C(c2c(F)cc(N3C[C@H](COc4ccon4)OC3=O)cc2F)CC1

InChI

InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2/t14-,17+/m1/s1

Property Name	Value
Molecular Formula	C21H21F2N3O7
Molecular Weight	465.13
AlogP	1.33
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	125.57
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C21H21F2N3O7

Molecular Weight

465.13

AlogP

1.33

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

125.57

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	252260-02-9
NORMAN SUSDAT
FDA SRS	82V2M8K24R
PubChem	213049

Resources

Reference

CAS NUMBER

252260-02-9

NORMAN SUSDAT

FDA SRS

82V2M8K24R

PubChem

213049

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

AZD2563

Structure

Physicochemical Descriptors

Cross References