EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y37GZ3VFSS
EPA CompTox	DTXSID001043205

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y37GZ3VFSS

EPA CompTox

DTXSID001043205


InChI Key	BYZCJOHDXLROEC-RBWIMXSLSA-N
Smiles	O=C1C=CC2(C(=C1)CCC3C4CC5OC(=NC5(C(=O)COC(=O)C)C4(C)CC(O)C32F)C)C
InChI	InChI=1/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3

InChI Key

BYZCJOHDXLROEC-RBWIMXSLSA-N

Smiles

O=C1C=CC2(C(=C1)CCC3C4CC5OC(=NC5(C(=O)COC(=O)C)C4(C)CC(O)C32F)C)C

InChI

InChI=1/C25H30FNO6/c1-13-27-25(20(31)12-32-14(2)28)21(33-13)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30H,5-6,10-12H2,1-4H3

Property Name	Value
Molecular Formula	C25H30FNO6
Molecular Weight	459.21
AlogP	2.66
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	102.26
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H30FNO6

Molecular Weight

459.21

AlogP

2.66

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

102.26

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	19888-56-3
NORMAN SUSDAT
FDA SRS	Y37GZ3VFSS
PubChem	10072906

Resources

Reference

CAS NUMBER

19888-56-3

NORMAN SUSDAT

FDA SRS

Y37GZ3VFSS

PubChem

10072906

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

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Structure

Physicochemical Descriptors

Cross References