Methanesulfonic anhydride

Introduction

CAS No. :	7143-01-3	MDL No. :	MFCD00007556
Formula :	C2H6O5S2	Boiling Point :	-
Linear Structure Formula :	CH3SO2OSO2CH3	InChI Key :	IZDROVVXIHRYMH-UHFFFAOYSA-N
M.W :	174.20	Pubchem ID :	81560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.74
TPSA :	94.27 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	-1.31
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	88.0 mg/ml ; 0.505 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	33.1 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	99.8 mg/ml ; 0.573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.09

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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