Sodium 2,2'-disulfanediyldiethanesulfonate

Introduction

CAS No. :	16208-51-8	MDL No. :	MFCD00868218
Formula :	C4H8Na2O6S4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQYGMURBTJPBPQ-UHFFFAOYSA-L
M.W :	326.34	Pubchem ID :	65625
Synonyms :		Chemical Name :	Sodium 2,2'-disulfanediyldiethanesulfonate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.89
TPSA :	181.76 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) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-25.6
Log Po/w (XLOGP3) :	-1.32
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-5.4

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.57
Solubility :	87.9 mg/ml ; 0.269 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	3.28 mg/ml ; 0.01 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	125.0 mg/ml ; 0.382 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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