(Vinylsulfonyl)benzene

Introduction

CAS No. :	5535-48-8	MDL No. :	MFCD00007554
Formula :	C8H8O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJTPZISIAWDGFF-UHFFFAOYSA-N
M.W :	168.21	Pubchem ID :	79664
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.87
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) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	2.8 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.68 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.292 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H302-H315-H317-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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