244193-50-8 1-Hexyl-3-methylimidazolium tetrafluoroborate

Introduction

CAS No. :	244193-50-8	MDL No. :	MFCD03095459
Formula :	C10H19BF4N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MFXLOVLEQJRXFP-UHFFFAOYSA-N
M.W :	254.08	Pubchem ID :	2734179
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.51
TPSA :	8.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	4.87
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0153 mg/ml ; 0.0000603 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.00731 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.06 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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