Dodecyl trimethyl ammonium bromide

Introduction

CAS No. :	1119-94-4	MDL No. :	MFCD00011767
Formula :	C15H34BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XJWSAJYUBXQQDR-UHFFFAOYSA-M
M.W :	308.34	Pubchem ID :	14249
Synonyms :	Dodecyltrimethylammonium (bromide);C12TAB;Dodecyltrimethylammonium Br;DTAB	Chemical Name :	Dodecyl trimethyl ammonium bromide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.52
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) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.29
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	6.52 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	74.0 mg/ml ; 0.24 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.000351 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P280-P301+P310+P330-P302+P352-P305+P351+P338-P332+P313-P337+P313-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H410	Packing Group:	Ⅲ
GHS Pictogram:

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