174899-66-2 1-Butyl-3-methylimidazolium Trifluoromethanesulfonate

Introduction

CAS No. :	174899-66-2	MDL No. :	MFCD03427620
Formula :	C9H15F3N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRZPYEHDSAQGAS-UHFFFAOYSA-M
M.W :	288.29	Pubchem ID :	2734246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.5
TPSA :	74.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.64
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.71 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.431 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	8.16 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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