N,N,N-Trimethylhexadecan-1-aminium bromide

Introduction

CAS No. :	57-09-0	MDL No. :	MFCD00011772
Formula :	C19H42BrN	Boiling Point :	-
Linear Structure Formula :	(CH3)3(CH3(CH2)15)NBr	InChI Key :	LZZYPRNAOMGNLH-UHFFFAOYSA-M
M.W :	364.45	Pubchem ID :	5974
Synonyms :	CTAB;Cetyltrimethylammonium bromide;Hexadecyltrimethylammonium bromide	Chemical Name :	N,N,N-Trimethylhexadecan-1-aminium bromide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	15
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.75
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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.97
Log Po/w (XLOGP3) :	3.2
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	6.03
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.273 mg/ml ; 0.000749 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.49 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.55
Solubility :	0.0000102 mg/ml ; 0.0000000281 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H373-H400	Packing Group:	Ⅲ
GHS Pictogram:

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