Sodium p-toluenesulfonate

Introduction

CAS No. :	657-84-1	MDL No. :	MFCD00064388
Formula :	C7H7NaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVCGISUBCHHTDD-UHFFFAOYSA-M
M.W :	194.18	Pubchem ID :	3720192
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.42
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) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.71
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	0.64
Consensus Log Po/w :	-0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	2.04 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	2.1 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.44 mg/ml ; 0.00741 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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