Sodium 3-oxido-5-sulfidoisothiazole-4-carboxylate

Introduction

CAS No. :	76857-14-2	MDL No. :	MFCD07368004
Formula :	C4NNa3O3S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	243.15	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.89
TPSA :	104.32 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-34.84
Log Po/w (XLOGP3) :	1.52
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	-6.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.728 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.117 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	153.0 mg/ml ; 0.63 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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