N,N,N-Trimethyltetradecan-1-aminium bromide

Introduction

CAS No. :	1119-97-7	MDL No. :	MFCD00011770
Formula :	C17H38BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXRFDZFCGOPDTD-UHFFFAOYSA-M
M.W :	336.39	Pubchem ID :	14250
Synonyms :	Tetradecyltrimethylammonium (bromide);TTAB;TTABr	Chemical Name :	N,N,N-Trimethyltetradecan-1-aminium bromide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.13
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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.21
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	1.33 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	5.97 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.0000598 mg/ml ; 0.000000178 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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