1-ethyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide

Introduction

CAS No. :	174899-82-2	MDL No. :	MFCD03788927
Formula :	C8H11F6N3O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LRESCJAINPKJTO-UHFFFAOYSA-N
M.W :	391.31	Pubchem ID :	11731903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.49
TPSA :	93.85 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	6.07
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.21
Solubility :	0.244 mg/ml ; 0.000623 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.175 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	77.0 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P405-P501	UN#:	2922
Hazard Statements:	H301+H311-H314-H401	Packing Group:	Ⅲ
GHS Pictogram:

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