Sodium benzenesulfonate

Introduction

CAS No. :	515-42-4	MDL No. :	MFCD00065179
Formula :	C6H5NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZSDGDXXBZSFTG-UHFFFAOYSA-M
M.W :	180.16	Pubchem ID :	517327
Synonyms :		Chemical Name :	Sodium benzenesulfonate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.45
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.73
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.21
Consensus Log Po/w :	-0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.3
Solubility :	9.01 mg/ml ; 0.05 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	20.7 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.32 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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

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