1-propenyl-3-methylimidazolium bromide

Introduction

CAS No. :	85100-76-1	MDL No. :	MFCD17014727
Formula :	C7H13BrN2	Boiling Point :	-
Linear Structure Formula :	(C3H7NC3H3NCH3)Br	InChI Key :	LXKJXSIVSWFKQA-UHFFFAOYSA-N
M.W :	205.10	Pubchem ID :	60196377
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.83
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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.91
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	-2.27
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.55 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (Ali) :	-1.75
Solubility :	3.65 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	15.2 mg/ml ; 0.0743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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