1-Ethyl-3-methylimidazolium Acetate

Introduction

CAS No. :	143314-17-4	MDL No. :	MFCD06798186
Formula :	C8H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XIYUIMLQTKODPS-UHFFFAOYSA-M
M.W :	170.21	Pubchem ID :	11658353
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.65
TPSA :	48.94 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.44
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	8.88 mg/ml ; 0.0522 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	25.9 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	33.5 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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