EcoDrugPlus


Synonyms	CGA-64251 Etaconazole Sonax
Status
Molecule Category	Free-form
UNII	3MT15AE9VG
EPA CompTox	DTXSID2041913

Synonyms

CGA-64251

Etaconazole

Sonax

Status

Molecule Category

Free-form

UNII

3MT15AE9VG

EPA CompTox

DTXSID2041913


InChI Key	DWRKFAJEBUWTQM-UHFFFAOYSA-N
Smiles	CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChI	InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3

InChI Key

DWRKFAJEBUWTQM-UHFFFAOYSA-N

Smiles

CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1

InChI

InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3

Property Name	Value
Molecular Formula	C14H15Cl2N3O2
Molecular Weight	328.2
AlogP	3.26
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	49.17
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H15Cl2N3O2

Molecular Weight

328.2

AlogP

3.26

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

49.17

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

21.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	210	210	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4

210

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	210	210	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

210

Resources	Reference
ChEBI	4874
ChEMBL	CHEMBL270271
FDA SRS	3MT15AE9VG
KEGG	C11293
PubChem	91673
SureChEMBL	SCHEMBL21043

Resources

Reference

ChEBI

ChEMBL

FDA SRS

KEGG

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

ETACONAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References