1-Butyl-2,3-dimethyl-1H-imidazol-3-ium hexafluorophosphate(V)

Introduction

CAS No. :	227617-70-1	MDL No. :	MFCD03790877
Formula :	C9H17F6N2P	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWFPQAXAGSAKRF-UHFFFAOYSA-N
M.W :	298.21	Pubchem ID :	11243457
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.24
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) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.95
Log Po/w (WLOGP) :	7.32
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00457 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.00207 mg/ml ; 0.00000695 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.95
Solubility :	3.37 mg/ml ; 0.0113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine