3278-22-6 Bis(vinylsulfonyl)methane

Introduction

CAS No. :	3278-22-6	MDL No. :	MFCD03265421
Formula :	C5H8O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJHIIHORMWQZRQ-UHFFFAOYSA-N
M.W :	196.25	Pubchem ID :	76764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.13
TPSA :	85.04 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.27
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	0.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	29.4 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (Ali) :	-1.39
Solubility :	8.01 mg/ml ; 0.0408 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	18.2 mg/ml ; 0.0929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H315-H319-H340	Packing Group:	Ⅲ
GHS Pictogram:

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