1-Methyl-1-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide

Introduction

CAS No. :	223437-05-6	MDL No. :	MFCD08458917
Formula :	C10H18F6N2O4S2	Boiling Point :	-
Linear Structure Formula :	[C8H18N][(F3CSO2)2N]	InChI Key :	DKNRELLLVOYIIB-UHFFFAOYSA-N
M.W :	408.38	Pubchem ID :	25171607
Synonyms :		Chemical Name :	1-Methyl-1-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.72
TPSA :	85.04 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 :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	7.0
Log Po/w (MLOGP) :	-2.29
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0572 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-4.43
Solubility :	0.0152 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	1.05 mg/ml ; 0.00258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.71

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

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