Sodium 3-methoxy-3-oxopropane-1-sulfinate

Introduction

CAS No. :	90030-48-1	MDL No. :	MFCD07776796
Formula :	C4H7NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YICFALDKKMHFLT-UHFFFAOYSA-M
M.W :	174.15	Pubchem ID :	23665669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.62
TPSA :	85.64 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) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.19
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	0.29
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	-1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	119.0 mg/ml ; 0.685 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	50.2 mg/ml ; 0.288 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.19
Solubility :	112.0 mg/ml ; 0.643 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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