1-Butyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate(V)

Introduction

CAS No. :	174501-64-5	MDL No. :	MFCD03093295
Formula :	C8H15F6N2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IXQYBUDWDLYNMA-UHFFFAOYSA-N
M.W :	284.18	Pubchem ID :	2734174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.27
TPSA :	22.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	7.02
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00924 mg/ml ; 0.0000325 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00513 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	8.05 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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