Hexadecylpyridinium bromide

Introduction

CAS No. :	140-72-7	MDL No. :	MFCD00011988
Formula :	C21H38BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DVBJBNKEBPCGSY-UHFFFAOYSA-M
M.W :	384.44	Pubchem ID :	8816
Synonyms :

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 :	111.06
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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.65
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	5.2
Log Po/w (SILICOS-IT) :	6.68
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.282 mg/ml ; 0.000735 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	1.38 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.65
Solubility :	0.00000865 mg/ml ; 0.0000000225 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.41

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P284-P305+P351+P338-P310	UN#:	2811
Hazard Statements:	H302-H315-H319-H330-H335-H413	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine