1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate

Introduction

CAS No. :	765910-73-4	MDL No. :	MFCD03427624
Formula :	C10H17F3N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSOGGGZFEJTGPZ-UHFFFAOYSA-M
M.W :	302.31	Pubchem ID :	2734250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.47
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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.57
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.35 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.174 mg/ml ; 0.000575 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	3.42 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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