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

Introduction

CAS No. :	85100-77-2	MDL No. :	MFCD03427611
Formula :	C8H15BrN2	Boiling Point :	-
Linear Structure Formula :	(C4H9NC3H3NCH3)Br	InChI Key :	KYCQOKLOSUBEJK-UHFFFAOYSA-M
M.W :	219.12	Pubchem ID :	2734236
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.63
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.77
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	-1.88
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.359 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.65 mg/ml ; 0.00753 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	6.2 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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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