Sodium 3,3'-([1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl))bis(4-aminonaphthalene-1-sulfonate)

Introduction

CAS No. :	573-58-0	MDL No. :	MFCD00004028
Formula :	C32H22N6Na2O6S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IQFVPQOLBLOTPF-UHFFFAOYSA-L
M.W :	696.66	Pubchem ID :	11313
Synonyms :	Direct Red 28	Chemical Name :	Sodium 3,3'-([1,1'-biphenyl]-4,4'-diylbis(diazene-2,1-diyl))bis(4-aminonaphthalene-1-sulfonate)

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	172.95
TPSA :	232.64 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-24.06
Log Po/w (XLOGP3) :	5.73
Log Po/w (WLOGP) :	9.64
Log Po/w (MLOGP) :	4.12
Log Po/w (SILICOS-IT) :	4.29
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.8
Solubility :	0.000011 mg/ml ; 0.0000000158 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.38
Solubility :	0.0000000289 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-11.1
Solubility :	0.0000000055 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.22

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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