1-Benzyl-3-methylimidazolium hexafluorophosphate

Introduction

CAS No. :	433337-11-2	MDL No. :	MFCD07784448
Formula :	C11H13F6N2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VVCQOUQQPZPIKL-UHFFFAOYSA-N
M.W :	318.20	Pubchem ID :	11461285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.34
TPSA :	22.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.96
Log Po/w (WLOGP) :	7.26
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00195 mg/ml ; 0.00000613 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00216 mg/ml ; 0.00000678 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.408 mg/ml ; 0.00128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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