1-Decyl-3-methylimidazolium tetrafluoroborate

Introduction

CAS No. :	244193-56-4	MDL No. :	MFCD09038853
Formula :	C14H27BF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QGUMDWFYJYXDTH-UHFFFAOYSA-N
M.W :	310.18	Pubchem ID :	11461044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.79
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.73
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.8
Log Po/w (WLOGP) :	6.43
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000728 mg/ml ; 0.00000235 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.79
Solubility :	0.00005 mg/ml ; 0.000000161 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0301 mg/ml ; 0.0000971 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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