76274-71-0 Sodium 2-(acetylthio)ethanesulfonate

Introduction

CAS No. :	76274-71-0	MDL No. :	MFCD18379157
Formula :	C4H7NaO4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJIOMPDETDVHAO-UHFFFAOYSA-M
M.W :	206.22	Pubchem ID :	23662736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	37.82
TPSA :	107.95 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) :	-7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.05
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.64
Log Po/w (SILICOS-IT) :	-0.32
Consensus Log Po/w :	-1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	56.2 mg/ml ; 0.272 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	9.41 mg/ml ; 0.0456 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	67.2 mg/ml ; 0.326 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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