EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KR5YZ6AE4B
EPA CompTox	DTXSID9020378

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KR5YZ6AE4B

EPA CompTox

DTXSID9020378


InChI Key	FBHSPRKOSMHSIF-GRMWVWQJSA-N
Smiles	CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C
InChI	InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1

InChI Key

FBHSPRKOSMHSIF-GRMWVWQJSA-N

Smiles

CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]21C

InChI

InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1

Property Name	Value
Molecular Formula	C25H31N1O6
Molecular Weight	441.22
AlogP	2.56
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	102.26
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C25H31N1O6

Molecular Weight

441.22

AlogP

2.56

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

102.26

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	14484-47-0
NORMAN SUSDAT
FDA SRS	KR5YZ6AE4B
PubChem	189821
ChemSpider	164861.0

Resources

Reference

CAS NUMBER

14484-47-0

NORMAN SUSDAT

FDA SRS

KR5YZ6AE4B

PubChem

189821

ChemSpider

164861.0

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

DEFLAZACORT

Structure

Physicochemical Descriptors

Cross References