1-Butyl-3-methylimidazolium methanesulfonate

Introduction

CAS No. :	342789-81-5	MDL No. :	MFCD06798173
Formula :	C9H18N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PUHVBRXUKOGSBC-UHFFFAOYSA-M
M.W :	234.32	Pubchem ID :	11492381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.31
TPSA :	74.39 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.13
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	5.64 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	6.31 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	6.63 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310+P330-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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