EcoDrugPlus


Synonyms	Icilin Icillin
Status
Molecule Category	Free-form
UNII	CS70PZQ4QJ
EPA CompTox	DTXSID70190442

Synonyms

Icilin

Icillin

Status

Molecule Category

Free-form

UNII

CS70PZQ4QJ

EPA CompTox

DTXSID70190442


InChI Key	RCEFMOGVOYEGJN-UHFFFAOYSA-N
Smiles	O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O
InChI	InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)

InChI Key

RCEFMOGVOYEGJN-UHFFFAOYSA-N

Smiles

O=C1NC(c2cccc([N+](=O)[O-])c2)=CCN1c1ccccc1O

InChI

InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)

Property Name	Value
Molecular Formula	C16H13N3O4
Molecular Weight	311.3
AlogP	2.87
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	95.71
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H13N3O4

Molecular Weight

311.3

AlogP

2.87

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

95.71

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

23.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Transient receptor potential channel	60-300	58	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Ion channel Voltage-gated ion channel Transient receptor potential channel

60-300

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	300	-	-	-	-
Rattus norvegicus	110-190	58	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

300

Rattus norvegicus

110-190

Resources	Reference
ChEBI	92845
ChEMBL	CHEMBL258405
FDA SRS	CS70PZQ4QJ
Guide to Pharmacology	2429
PDB	KX7
SureChEMBL	SCHEMBL663503
ZINC	ZINC000000620751

Resources

Reference

ChEBI

92845

ChEMBL

CHEMBL258405

FDA SRS

CS70PZQ4QJ

Guide to Pharmacology

PDB

SureChEMBL

ZINC

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

ICILLIN

Structure

Physicochemical Descriptors

Pharmacology

Cross References