1-butylsulfonic-3-methylimidazolium hydrogensulfate

Introduction

CAS No. :	827320-59-2	MDL No. :	MFCD22372068
Formula :	C8H16N2O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEKJIBPFXKAASL-UHFFFAOYSA-N
M.W :	316.35	Pubchem ID :	11290044
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.61
TPSA :	157.37 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) :	-9.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.52
Log Po/w (XLOGP3) :	-1.7
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	-1.43
Log Po/w (SILICOS-IT) :	-0.79
Consensus Log Po/w :	-1.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	80.4 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	25.6 mg/ml ; 0.0809 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	35.3 mg/ml ; 0.112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H290-H314	Packing Group:	Ⅱ
GHS Pictogram:

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