ISOCONAZOLE


Synonyms	Isoconazole Isoconazole nitrate R 15,454 R-15,454 R-15,454 [AS NITRATE SALT] R-15454 Travogyn
Status
Molecule Category	Free-form
ATC	D01AC05 G01AF07
UNII	GRI7WFR424
EPA CompTox	DTXSID7045447


InChI Key	MPIPASJGOJYODL-UHFFFAOYSA-N
Smiles	Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
InChI	InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2

Property Name	Value
Molecular Formula	C18H14Cl4N2O
Molecular Weight	416.14
AlogP	6.45
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	27.05
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1	-	-	-	610	-
Enzyme Oxidoreductase	-	-	-	-	72.4

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	610	72.4

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
ChEBI	83667
ChEMBL	CHEMBL1571863
DrugBank	DB08943
FDA SRS	GRI7WFR424
PubChem	3760
SureChEMBL	SCHEMBL148288

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

ISOCONAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References