3,3',5,5'-Tetramethylbenzidine dihydrochloride

Introduction

CAS No. :	64285-73-0	MDL No. :	MFCD00012961
Formula :	C16H22Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYNRGZULARUZCC-UHFFFAOYSA-N
M.W :	313.27	Pubchem ID :	174033
Synonyms :	BM blue dihydrochloride;Sure Blue TMB dihydrochloride;TMB dihydrochloride	Chemical Name :	3,3',5,5'-Tetramethylbenzidine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.48
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	5.37
Log Po/w (MLOGP) :	3.94
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00107 mg/ml ; 0.00000341 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.000253 mg/ml ; 0.000000809 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000555 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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