N1,N2-Didodecyl-N1,N1,N2,N2-tetramethylethane-1,2-diaminium bromide

Introduction

CAS No. :	18464-23-8	MDL No. :	MFCD01861906
Formula :	C30H66Br2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XJTQVDIWFDTGMO-UHFFFAOYSA-L
M.W :	614.67	Pubchem ID :	3082132
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	25
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	168.93
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-0.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.41
Log Po/w (XLOGP3) :	13.44
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	9.38
Consensus Log Po/w :	2.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-10.47
Solubility :	0.0000000209 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.5
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.9
Solubility :	0.0000000008 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.27

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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