1-dodecyl-3-methylimidazolium hexafluorophosphate

Introduction

CAS No. :	219947-93-0	MDL No. :	MFCD12022373
Formula :	C16H31F6N2P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPHALGYBTKGJEV-UHFFFAOYSA-N
M.W :	396.40	Pubchem ID :	10250129
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.81
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.73
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) :	-2.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.88
Log Po/w (WLOGP) :	10.14
Log Po/w (MLOGP) :	3.95
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	5.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.31
Solubility :	0.0000192 mg/ml ; 0.0000000485 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.24
Solubility :	0.00000023 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.006 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.85

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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