1-Hexyl-3-methylimidazolium Trifluoromethanesulfonate

Introduction

CAS No. :	460345-16-8	MDL No. :	MFCD03427621
Formula :	C11H19F3N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RABFGPMWVQNDHI-UHFFFAOYSA-M
M.W :	316.34	Pubchem ID :	2734247
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.73
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.12
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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.9
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	1.22
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.155 mg/ml ; 0.00049 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0358 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.32 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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