1-ethyl-2,3-dimethylimidazolium tetrafluoroborate

Introduction

CAS No. :	307492-75-7	MDL No. :	MFCD08458929
Formula :	C7H13BF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KNIWGPCMWBGRBE-UHFFFAOYSA-N
M.W :	212.00	Pubchem ID :	21977262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.24
TPSA :	8.81 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) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.111 mg/ml ; 0.000524 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.26 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	16.4 mg/ml ; 0.0774 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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