1-Butyl-3-methylimidazolium tosylate

Introduction

CAS No. :	410522-18-8	MDL No. :	MFCD04973308
Formula :	C15H22N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VWFZFKKEKWMXIA-UHFFFAOYSA-M
M.W :	310.41	Pubchem ID :	11483731
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.12
TPSA :	74.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.26
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	1.9
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.131 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.085 mg/ml ; 0.000274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.55
Solubility :	8.79 mg/ml ; 0.0283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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