EcoDrugPlus


Synonyms	Butoconazole Gynazole-1 Gynofort NSC-758658
Status
Molecule Category	Free-form
ATC	G01AF15
UNII	0Q771797PH
EPA CompTox	DTXSID2048537

Synonyms

Butoconazole

Gynazole-1

Gynofort

NSC-758658

Status

Molecule Category

Free-form

ATC

G01AF15

UNII

0Q771797PH

EPA CompTox

DTXSID2048537


InChI Key	SWLMUYACZKCSHZ-UHFFFAOYSA-N
Smiles	Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChI	InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2

InChI Key

SWLMUYACZKCSHZ-UHFFFAOYSA-N

Smiles

Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1

InChI

InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2

Property Name	Value
Molecular Formula	C19H17Cl3N2S
Molecular Weight	411.79
AlogP	6.64
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	17.82
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H17Cl3N2S

Molecular Weight

411.79

AlogP

6.64

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

17.82

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

25.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Oxidoreductase	-	-	-	-	10.8

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Oxidoreductase

10.8

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	10.8

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

10.8

Resources	Reference
ChEBI	3240
ChEMBL	CHEMBL1295
DrugBank	DB00639
DrugCentral	450
FDA SRS	0Q771797PH
Human Metabolome Database	HMDB0014777
KEGG	C08065
PharmGKB	PA164781353
PubChem	47472
SureChEMBL	SCHEMBL44237

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

KEGG

PharmGKB

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

BUTOCONAZOLE

Structure

Physicochemical Descriptors

Pharmacology

Cross References