Sodium 2-methoxy-2-oxoethanesulfonate

Introduction

CAS No. :	29508-16-5	MDL No. :	MFCD11044485
Formula :	C3H5NaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBBRPXWDTRIWHQ-UHFFFAOYSA-M
M.W :	176.12	Pubchem ID :	23705432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.5
TPSA :	91.88 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.02
Log Po/w (XLOGP3) :	-0.97
Log Po/w (WLOGP) :	-0.21
Log Po/w (MLOGP) :	-1.11
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	-1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	133.0 mg/ml ; 0.754 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	59.1 mg/ml ; 0.336 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.3
Solubility :	355.0 mg/ml ; 2.01 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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