1-Ethyl-3-methyl-1H-imidazol-3-ium tetrafluoroborate

Introduction

CAS No. :	143314-16-3	MDL No. :	MFCD00216668
Formula :	C6H11BF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CUNYTRQQXKCRTJ-UHFFFAOYSA-N
M.W :	197.97	Pubchem ID :	2769348
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.28
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.216 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.631 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.71
Solubility :	39.0 mg/ml ; 0.197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P280-P301+P310+P330-P302+P352-P305+P351+P338-P312-P332+P313-P337+P313-P391-P405-P501	UN#:	2810
Hazard Statements:	H301-H313-H315-H319-H411	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine