Ethylhexadecyldimethylammonium Bromide

Introduction

CAS No. :	124-03-8	MDL No. :	MFCD00011774
Formula :	C20H44BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUFOSBDICLTFMS-UHFFFAOYSA-M
M.W :	378.47	Pubchem ID :	31280
Synonyms :		Chemical Name :	Ethylhexadecyldimethylammonium bromide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.56
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.57
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.57
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	6.48
Consensus Log Po/w :	2.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.158 mg/ml ; 0.000417 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.21 mg/ml ; 0.000555 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.95
Solubility :	0.00000425 mg/ml ; 0.0000000112 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.65

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

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