3-Hexadecyl-1-methyl-1H-imidazol-3-ium bromide

Introduction

CAS No. :	132361-22-9	MDL No. :	MFCD19442853
Formula :	C20H39BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QPERNWXRUSFVPU-UHFFFAOYSA-M
M.W :	387.44	Pubchem ID :	2846928
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.85
Num. rotatable bonds :	15
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.32
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.85
Log Po/w (XLOGP3) :	8.8
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	5.65
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.96
Solubility :	0.0000428 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.87
Solubility :	0.000000525 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.000148 mg/ml ; 0.000000381 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.97

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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