N-Benzyl-N,N-dimethyldodecan-1-aminium bromide

Introduction

CAS No. :	7281-04-1	MDL No. :	MFCD00011768
Formula :	C21H38BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHSLHYAUZSPBIU-UHFFFAOYSA-M
M.W :	384.43	Pubchem ID :	23705
Synonyms :	Benzyldimethyldodecylammonium bromide	Chemical Name :	N-Benzyl-N,N-dimethyldodecan-1-aminium bromide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	13
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.01
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.66
Log Po/w (XLOGP3) :	8.33
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	3.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.81
Solubility :	0.00006 mg/ml ; 0.000000156 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.2
Solubility :	0.00000245 mg/ml ; 0.0000000064 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.46
Solubility :	0.00000134 mg/ml ; 0.0000000035 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.24

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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