2-(4,5-Dimethylthiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide

Introduction

CAS No. :	298-93-1	MDL No. :	MFCD00011964
Formula :	C18H16BrN5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZKSAVLVSZKNRD-UHFFFAOYSA-M
M.W :	414.32	Pubchem ID :	64965
Synonyms :	MTT;Thiazolyl Blue Tetrazolium bromide;NSC 60102;Methylthialazole Tetrazolium;Tetrazolium bromide;Methylthiazolyldiphenyl-tetrazolium bromide	Chemical Name :	2-(4,5-Dimethylthiazol-2-yl)-3,5-diphenyl-2H-tetrazol-3-ium bromide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.99
TPSA :	75.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.39
Log Po/w (XLOGP3) :	7.5
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	2.6

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.59
Solubility :	0.0000107 mg/ml ; 0.0000000259 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.92
Solubility :	0.000000493 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000381 mg/ml ; 0.00000092 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P261-P302+P352-P305+P351+P338-P308+P313	UN#:	N/A
Hazard Statements:	H315-H319-H335-H341	Packing Group:	N/A
GHS Pictogram:

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