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

Introduction

CAS No. :	65039-08-9	MDL No. :	MFCD03427610
Formula :	C6H11BrN2	Boiling Point :	-
Linear Structure Formula :	[CH3C3H3N2CH2CH3]Br	InChI Key :	GWQYPLXGJIXMMV-UHFFFAOYSA-M
M.W :	191.07	Pubchem ID :	2734235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.02
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) :	-6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.76
Log Po/w (XLOGP3) :	1.41
Log Po/w (WLOGP) :	-2.66
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.05 mg/ml ; 0.00552 mol/l
Class :	Soluble
Log S (Ali) :	-1.2
Solubility :	12.1 mg/ml ; 0.0632 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	37.6 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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

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