Vinylsulfonic acid sodium salt

Introduction

CAS No. :	3039-83-6	MDL No. :	MFCD00007520
Formula :	C2H3NaO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BWYYYTVSBPRQCN-UHFFFAOYSA-M
M.W :	130.10	Pubchem ID :	3270262
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	19.94
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.87
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.33
Solubility :	61.0 mg/ml ; 0.469 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	39.9 mg/ml ; 0.307 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.39
Solubility :	319.0 mg/ml ; 2.45 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.86

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

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