Sodium 3-nitrobenzenesulphonate

Introduction

CAS No. :	127-68-4	MDL No. :	MFCD00007490
Formula :	C6H4NNaO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LJRGBERXYNQPJI-UHFFFAOYSA-M
M.W :	225.15	Pubchem ID :	31389
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.27
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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.01
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	-1.87
Consensus Log Po/w :	-2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	8.42 mg/ml ; 0.0374 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.83 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.13
Solubility :	16.5 mg/ml ; 0.0735 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P261-P272-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313	UN#:
Hazard Statements:	H319-H317	Packing Group:
GHS Pictogram:

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