Potassium 4-nitro-2-sulfonatobenzoate

Introduction

CAS No. :	5344-48-9	MDL No. :	MFCD09751290
Formula :	C7H4KNO7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	285.27	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.29
TPSA :	151.53 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-21.96
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	-2.41
Consensus Log Po/w :	-4.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	3.32 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (Ali) :	-2.89
Solubility :	0.418 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	100.0 mg/ml ; 0.31 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.49

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