Sodium 7-hydroxy-8-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-1,3-disulfonate

Introduction

CAS No. :	2611-82-7	MDL No. :	MFCD00004084
Formula :	C20H11N2Na3O10S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWGJCIMEBVHMTA-UHFFFAOYSA-K
M.W :	604.47	Pubchem ID :	17466
Synonyms :		Chemical Name :	Sodium 7-hydroxy-8-((4-sulfonatonaphthalen-1-yl)diazenyl)naphthalene-1,3-disulfonate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	12.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.12
TPSA :	241.69 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) :	-8.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-41.02
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	6.07
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	-6.05

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00657 mg/ml ; 0.0000109 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.8
Solubility :	0.0000968 mg/ml ; 0.00000016 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.00147 mg/ml ; 0.00000243 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.57

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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