1-Hexyl-3-methylimidazolium bromide

Introduction

CAS No. :	85100-78-3	MDL No. :	MFCD03427612
Formula :	C10H19BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BGSUDDILQRFOKZ-UHFFFAOYSA-M
M.W :	247.18	Pubchem ID :	2734237
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.25
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.89
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	-1.1
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0864 mg/ml ; 0.00035 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.141 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.03 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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