Sodium 4-chlorobenzenesulfinate

Introduction

CAS No. :	14752-66-0	MDL No. :	MFCD00035602
Formula :	C6H4ClNaO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JFXAUUFCZJYLJF-UHFFFAOYSA-M
M.W :	198.60	Pubchem ID :	23664783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.77
TPSA :	59.34 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.25
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.612 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.484 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.7 mg/ml ; 0.00352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine