1-Allyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide

Introduction

CAS No. :	655249-87-9	MDL No. :	MFCD11109343
Formula :	C9H11F6N3O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHMWATGUEVQTIY-UHFFFAOYSA-N
M.W :	403.32	Pubchem ID :	71310876
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.82
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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	6.24
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.13 mg/ml ; 0.000323 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0617 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	66.8 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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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