Sodium 1,2-dihydroxyethane-1,2-disulfonate

Introduction

CAS No. :	517-21-5	MDL No. :	MFCD00007516
Formula :	C2H4Na2O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXUKAXFDABMVND-UHFFFAOYSA-L
M.W :	266.16	Pubchem ID :	2723958
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.42
TPSA :	171.62 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-19.99
Log Po/w (XLOGP3) :	-3.04
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-3.31
Log Po/w (SILICOS-IT) :	-2.23
Consensus Log Po/w :	-5.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.62
Solubility :	1120.0 mg/ml ; 4.2 mol/l
Class :	Highly soluble
Log S (Ali) :	0.0
Solubility :	266.0 mg/ml ; 0.999 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.46
Solubility :	77500.0 mg/ml ; 291.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.32

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

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