N,N-Dihexadecyl-N-methylhexadecan-1-aminium chloride

Introduction

CAS No. :	52467-63-7	MDL No. :	MFCD00145441
Formula :	C49H102ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FAGMGMRSURYROS-UHFFFAOYSA-M
M.W :	740.79	Pubchem ID :	104201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	51
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	45
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	245.88
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) :	6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.92
Log Po/w (XLOGP3) :	24.33
Log Po/w (WLOGP) :	14.88
Log Po/w (MLOGP) :	7.21
Log Po/w (SILICOS-IT) :	19.31
Consensus Log Po/w :	14.13

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-16.79
Solubility :	0.0 mg/ml ; 1.62e-17 mol/l
Class :	Insoluble
Log S (Ali) :	-24.8
Solubility :	1.18e-22 mg/ml ; 1.59e-25 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-19.25
Solubility :	4.2e-17 mg/ml ; 5.68e-20 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	6.38

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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