N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium bromide

Introduction

CAS No. :	55-97-0	MDL No. :	MFCD00011787
Formula :	C12H30Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	362.19	Pubchem ID :	-
Synonyms :	Hexamethonium (bromide);Hexamethonium Dibromide	Chemical Name :	N1,N1,N1,N6,N6,N6-hexamethylhexane-1,6-diaminium bromide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.4
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.34
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	-4.03
Log Po/w (MLOGP) :	-4.09
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	-2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0402 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.147 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00647 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P314-P501	UN#:	N/A
Hazard Statements:	H373	Packing Group:	N/A
GHS Pictogram:

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