Sodium 2-methylprop-2-ene-1-sulfonate

Introduction

CAS No. :	1561-92-8	MDL No. :	MFCD00065344
Formula :	C4H7NaO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SZHIIIPPJJXYRY-UHFFFAOYSA-M
M.W :	158.15	Pubchem ID :	23663624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.55
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.37
Log Po/w (XLOGP3) :	0.38
Log Po/w (WLOGP) :	1.19
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	-2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	18.7 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	7.52 mg/ml ; 0.0476 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.44
Solubility :	57.7 mg/ml ; 0.365 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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