EcoDrugPlus


Synonyms	Hydromethylthionine Leucomethylene blue Leukomethylene blue Methylene blue leuco form Methylene blue, leuco Reduced methylene blue
Status
Molecule Category	Free-form
UNII	IHU4GYZ2R3
EPA CompTox	DTXSID2047985

Synonyms

Hydromethylthionine

Leucomethylene blue

Leukomethylene blue

Methylene blue leuco form

Methylene blue, leuco

Reduced methylene blue

Status

Molecule Category

Free-form

UNII

IHU4GYZ2R3

EPA CompTox

DTXSID2047985


InChI Key	QTWZICCBKBYHDM-UHFFFAOYSA-N
Smiles	CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
InChI	InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3

InChI Key

QTWZICCBKBYHDM-UHFFFAOYSA-N

Smiles

CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2

InChI

InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3

Property Name	Value
Molecular Formula	C16H19N3S
Molecular Weight	285.42
AlogP	4.03
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	18.51
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H19N3S

Molecular Weight

285.42

AlogP

4.03

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

18.51

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

20.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Unclassified protein	-	-	-	-	74.4

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Unclassified protein

74.4

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	74.4

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

74.4

Resources	Reference
ChEBI	134180
ChEMBL	CHEMBL549963
FDA SRS	IHU4GYZ2R3
PubChem	164695
SureChEMBL	SCHEMBL109756
ZINC	ZINC000005140628

Resources

Reference

ChEBI

ChEMBL

FDA SRS

PubChem

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

HYDROMETHYLTHIONINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References