Sodium 2-oxo-2-phenylethanesulfonate

Introduction

CAS No. :	63738-92-1	MDL No. :	MFCD00811966
Formula :	C8H7NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UEJVLNHEZSOOOG-UHFFFAOYSA-M
M.W :	222.19	Pubchem ID :	23684703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.32
TPSA :	82.65 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) :	-7.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-24.13
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.4
Consensus Log Po/w :	-4.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	10.1 mg/ml ; 0.0454 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	11.2 mg/ml ; 0.0504 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.74 mg/ml ; 0.00783 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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