N-Benzyl-N,N-dimethyldodecan-1-aminium chloride

Introduction

CAS No. :	139-07-1	MDL No. :	MFCD00137276
Formula :	C21H38ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBIROUFYLSSYDX-UHFFFAOYSA-M
M.W :	339.99	Pubchem ID :	8753
Synonyms :	Dimethylbenzyllaurylammonium chloride	Chemical Name :	N-Benzyl-N,N-dimethyldodecan-1-aminium chloride

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 :	106.93
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) :	-2.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.62
Log Po/w (XLOGP3) :	8.16
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.42
Solubility :	0.000128 mg/ml ; 0.000000377 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.02
Solubility :	0.00000326 mg/ml ; 0.0000000096 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.46
Solubility :	0.00000118 mg/ml ; 0.0000000035 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P391-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314-H400	Packing Group:	Ⅲ
GHS Pictogram:

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