Sodium 8-hydroxy-7-((6-sulfonatonaphthalen-2-yl)diazenyl)quinoline-5-sulfonate

Introduction

CAS No. :	56932-43-5	MDL No. :	MFCD00041863
Formula :	C19H11N3Na2O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFVGQKHFUZRWNA-UHFFFAOYSA-L
M.W :	503.42	Pubchem ID :	92576
Synonyms :	NSC 87877	Chemical Name :	Sodium 8-hydroxy-7-((6-sulfonatonaphthalen-2-yl)diazenyl)quinoline-5-sulfonate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.9
TPSA :	189.0 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) :	-7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-23.49
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	5.48
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	1.38
Consensus Log Po/w :	-2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.63
Solubility :	0.0117 mg/ml ; 0.0000233 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.00054 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.98
Solubility :	0.000526 mg/ml ; 0.00000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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:

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