31410-07-8 1-Allyl-3-methylimidazolium bromide

Introduction

CAS No. :	31410-07-8	MDL No. :	MFCD08277003
Formula :	C7H11BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLFDZFIZKMEUGI-UHFFFAOYSA-M
M.W :	203.08	Pubchem ID :	11229454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.35
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.6
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	-2.5
Log Po/w (MLOGP) :	1.07
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	-0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.629 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-1.67
Solubility :	4.38 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	33.6 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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