1-Methyl-3-octylimidazolium Bromide

Introduction

CAS No. :	61545-99-1	MDL No. :	MFCD10566918
Formula :	C12H23BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	URVSXZLUUCVGQM-UHFFFAOYSA-M
M.W :	275.23	Pubchem ID :	10849985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.86
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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.78
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0196 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.37
Solubility :	0.0116 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.174 mg/ml ; 0.000632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

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

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