Trimethylsulfoxonium bromide

Introduction

CAS No. :	25596-24-1	MDL No. :	MFCD02093502
Formula :	C3H9BrOS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KEPJZBFFLDRKSF-UHFFFAOYSA-M
M.W :	173.07	Pubchem ID :	11126750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.57
TPSA :	36.28 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) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	-2.62
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.16 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	3.68 mg/ml ; 0.0213 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	18.5 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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

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