Dimethylsulfone

Introduction

CAS No. :	67-71-0	MDL No. :	MFCD00007566
Formula :	C2H6O2S	Boiling Point :	-
Linear Structure Formula :	SO2(CH3)2	InChI Key :	HHVIBTZHLRERCL-UHFFFAOYSA-N
M.W :	94.13	Pubchem ID :	6213
Synonyms :	DMSO2;NSC 63345;MSM;Methylsulfonylmethane	Chemical Name :	Dimethylsulfone

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.69
TPSA :	42.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.59
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.17
Solubility :	63.4 mg/ml ; 0.674 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	88.0 mg/ml ; 0.935 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	30.5 mg/ml ; 0.324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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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