EcoDrugPlus


Synonyms	DNDI1246784
Molecule Category	Free-form
UNII	U2379SGQ8L
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

DNDI1246784

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	NYRMIJKDBAQCHC-UHFFFAOYSA-N
Smiles	CNC1=C(C(=O)C(O1)c2ccccc2)c3cccc(c3)C(F)(F)F
InChI	InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3

InChI Key

NYRMIJKDBAQCHC-UHFFFAOYSA-N

Smiles

CNC1=C(C(=O)C(O1)c2ccccc2)c3cccc(c3)C(F)(F)F

InChI

InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3

Property Name	Value
Molecular Formula	C18H14F3NO2
Molecular Weight	333.3
AlogP	4.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	38.33
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H14F3NO2

Molecular Weight

333.3

AlogP

4.01

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

38.33

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

24.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Nicotiana tabacum	-	47	-	-	-
Synechococcus	-	199.53	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Nicotiana tabacum

Synechococcus

199.53

Resources	Reference
ChEMBL	CHEMBL1863061
FDA SRS	U2379SGQ8L
PubChem	91755
SureChEMBL	SCHEMBL54435

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

FLURTAMONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References