EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P3WHG5IM2W

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P3WHG5IM2W


InChI Key	VEUGOXRZHKYDED-UHFFFAOYSA-N
Smiles	c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCc4c5ccc(cc5on4)F
InChI	InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)

InChI Key

VEUGOXRZHKYDED-UHFFFAOYSA-N

Smiles

c1ccc2c(c1)[nH]c(=O)n2C3CCN(CC3)CCCc4c5ccc(cc5on4)F

InChI

InChI=1S/C22H23FN4O2/c23-15-7-8-17-18(25-29-21(17)14-15)5-3-11-26-12-9-16(10-13-26)27-20-6-2-1-4-19(20)24-22(27)28/h1-2,4,6-8,14,16H,3,5,9-13H2,(H,24,28)

Property Name	Value
Molecular Formula	C22H23F1N4O2
Molecular Weight	394.18
AlogP	4.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	67.32
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H23F1N4O2

Molecular Weight

394.18

AlogP

4.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

67.32

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	86636-93-3
NORMAN SUSDAT
FDA SRS	P3WHG5IM2W
PubChem	55463
ChemSpider	50085.0

Resources

Reference

CAS NUMBER

86636-93-3

NORMAN SUSDAT

FDA SRS

P3WHG5IM2W

PubChem

55463

ChemSpider

50085.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

NEFLUMOZIDE

Structure

Physicochemical Descriptors

Cross References