N-Butyl-N-methylpyrrolidinium hexafluorophosphate

Introduction

CAS No. :	330671-29-9	MDL No. :	MFCD08458501
Formula :	C9H20F6NP	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCGXEKKFZYYPFF-UHFFFAOYSA-N
M.W :	287.23	Pubchem ID :	53316409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.7
TPSA :	13.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	7.55
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00542 mg/ml ; 0.0000189 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00153 mg/ml ; 0.00000532 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.282 mg/ml ; 0.000982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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