3,7-Bis(dimethylamino)phenothiazin-5-ium chloride

Introduction

CAS No. :	61-73-4	MDL No. :	MFCD00012111
Formula :	C16H18ClN3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXKWCBBOMKCUKX-UHFFFAOYSA-M
M.W :	319.85	Pubchem ID :	6099
Synonyms :	Basic Blue 9;CI-52015;Tetramethylthionine chloride;Methylthioninium chloride	Chemical Name :	3,7-Bis(dimethylamino)phenothiazin-5-ium chloride

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.8
TPSA :	47.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	3.34
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0115 mg/ml ; 0.0000358 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.28
Solubility :	0.0169 mg/ml ; 0.0000529 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00166 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330-P403-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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