1-Butyl-3-methyl-1H-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide

Introduction

CAS No. :	174899-83-3	MDL No. :	MFCD05664714
Formula :	C10H15F6N3O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	INDFXCHYORWHLQ-UHFFFAOYSA-N
M.W :	419.36	Pubchem ID :	11258643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.1
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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	6.85
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0671 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0224 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	11.9 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P314-P361+P364-P391-P405-P501	UN#:	2922
Hazard Statements:	H301+H311-H314-H373-H411	Packing Group:	Ⅱ
GHS Pictogram:

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