1-Octyl-3-methylimidazolium hexafluorophosphate

Introduction

CAS No. :	304680-36-2	MDL No. :	MFCD03427617
Formula :	C12H23F6N2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRCIJNHHTXBJAK-UHFFFAOYSA-N
M.W :	340.29	Pubchem ID :	2734243
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.5
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) :	-3.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.71
Log Po/w (WLOGP) :	8.58
Log Po/w (MLOGP) :	2.99
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.89
Solubility :	0.000437 mg/ml ; 0.00000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.98
Solubility :	0.0000353 mg/ml ; 0.000000104 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.215 mg/ml ; 0.000632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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

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