EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FGW9117ZCK

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FGW9117ZCK


InChI Key	NWHCDESSIHFNIJ-ZWKOTPCHSA-N
Smiles	CC(=O)c1ccc2OC(C)(C)[C@H](O)[C@@H](NC(=O)c3cc(F)cc(F)c3)c2c1
InChI	InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1

InChI Key

NWHCDESSIHFNIJ-ZWKOTPCHSA-N

Smiles

CC(=O)c1ccc2OC(C)(C)[C@H](O)[C@@H](NC(=O)c3cc(F)cc(F)c3)c2c1

InChI

InChI=1S/C20H19F2NO4/c1-10(24)11-4-5-16-15(8-11)17(18(25)20(2,3)27-16)23-19(26)12-6-13(21)9-14(22)7-12/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1

Property Name	Value
Molecular Formula	C20H19F2N1O4
Molecular Weight	375.13
AlogP	3.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	79.12
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H19F2N1O4

Molecular Weight

375.13

AlogP

3.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

79.12

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	175013-73-7
NORMAN SUSDAT
FDA SRS	FGW9117ZCK

Resources

Reference

CAS NUMBER

175013-73-7

NORMAN SUSDAT

FDA SRS

FGW9117ZCK

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, 2025, gkaf1251 Read...

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

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