1-Hexadecylpyridin-1-ium chloride

Introduction

CAS No. :	123-03-5	MDL No. :	MFCD00011731
Formula :	C21H38ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMKDRGPMQRFJGP-UHFFFAOYSA-M
M.W :	339.99	Pubchem ID :	31239
Synonyms :	Cetylpyridinium (chloride);CPC;NSC 14864;Hexadecylpyridinium	Chemical Name :	1-Hexadecylpyridin-1-ium chloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.76
Num. rotatable bonds :	15
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.99
TPSA :	3.88 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.6
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	5.1
Log Po/w (SILICOS-IT) :	6.68
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.603 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	1.83 mg/ml ; 0.00539 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.65
Solubility :	0.00000765 mg/ml ; 0.0000000225 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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