216299-72-8 1-Propyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide

Introduction

CAS No. :	216299-72-8	MDL No. :	MFCD11111918
Formula :	C9H13F6N3O4S2	Boiling Point :	-
Linear Structure Formula :	CH2C4H6N2C2H5·N(CF3SO2)2	InChI Key :	CDWUIWLQQDTHRA-UHFFFAOYSA-N
M.W :	405.34	Pubchem ID :	12040508
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.3
TPSA :	93.85 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.113 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (Ali) :	-3.9
Solubility :	0.0512 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	30.1 mg/ml ; 0.0743 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P264-P270-P273-P280-P301+P310-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P322-P361-P363-P391-P405-P501	UN#:	2922
Hazard Statements:	H301+H311-H314-H411	Packing Group:	Ⅲ
GHS Pictogram:

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