Sodium ethane-1,2-disulfonate

Introduction

CAS No. :	5325-43-9	MDL No. :	MFCD00024998
Formula :	C2H4Na2O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJTHMUJCKBTCFR-UHFFFAOYSA-L
M.W :	234.16	Pubchem ID :	79220
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.1
TPSA :	131.16 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) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-16.96
Log Po/w (XLOGP3) :	-2.0
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	-1.72
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-4.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.17
Solubility :	343.0 mg/ml ; 1.47 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.23
Solubility :	138.0 mg/ml ; 0.589 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.61
Solubility :	947.0 mg/ml ; 4.05 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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