N,N,N-Trimethyldodecan-1-aminium chloride

Introduction

CAS No. :	112-00-5	MDL No. :	MFCD00041974
Formula :	C15H34ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDXLVDQZPFLQMZ-UHFFFAOYSA-M
M.W :	263.89	Pubchem ID :	8152
Synonyms :	Dodecyltrimethylammonium (chloride)	Chemical Name :	N,N,N-Trimethyldodecan-1-aminium chloride

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 :	82.45
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) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.26
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	4.27
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	13.5 mg/ml ; 0.0511 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	95.0 mg/ml ; 0.36 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.94
Solubility :	0.0003 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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