304680-35-1 1-Hexyl-3-methyl-1H-imidazol-3-ium hexafluorophosphate(V)

Introduction

CAS No. :	304680-35-1	MDL No. :	MFCD03093296
Formula :	C10H19F6N2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YPWSSSRXUOQNMQ-UHFFFAOYSA-N
M.W :	312.24	Pubchem ID :	2734175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.89
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) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.63
Log Po/w (WLOGP) :	7.8
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.19
Solubility :	0.00203 mg/ml ; 0.00000649 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000427 mg/ml ; 0.00000137 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	1.3 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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