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

Introduction

CAS No. :	7220-79-3	MDL No. :	MFCD00150008
Formula :	C16H24ClN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQAXGZLFSSPBMK-UHFFFAOYSA-M
M.W :	373.90	Pubchem ID :	104827
Synonyms :	Methylene blue indicator	Chemical Name :	3,7-Bis(dimethylamino)phenothiazin-5-ium chloride trihydrate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	104.94
TPSA :	75.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.056 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.154 mg/ml ; 0.000413 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00194 mg/ml ; 0.0000052 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

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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