N,N,N-Trimethyloctadecan-1-aminium bromide

Introduction

CAS No. :	1120-02-1	MDL No. :	MFCD00043171
Formula :	C21H46BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZEMGTQCPRNXEG-UHFFFAOYSA-M
M.W :	392.50	Pubchem ID :	70708
Synonyms :	OctMAB;Octadecyltrimethylammonium bromide;C18TAB	Chemical Name :	N,N,N-Trimethyloctadecan-1-aminium bromide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	17
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.36
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.73
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	2.26
Log Po/w (SILICOS-IT) :	6.92
Consensus Log Po/w :	3.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0557 mg/ml ; 0.000142 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0399 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-8.35
Solubility :	0.00000176 mg/ml ; 0.0000000045 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.8

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

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