Sodium (4-nitrophenyl)methanesulfonate

Introduction

CAS No. :	36639-50-6	MDL No. :	MFCD02334757
Formula :	C7H6NNaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXZUSZBEGNFCDZ-UHFFFAOYSA-M
M.W :	239.18	Pubchem ID :	5314401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.91
TPSA :	111.4 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) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.07
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	-1.57
Consensus Log Po/w :	-1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.72 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-2.75
Solubility :	0.423 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	6.9 mg/ml ; 0.0288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
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