Sodium 7,7'-(carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonate)

Introduction

CAS No. :	20324-87-2	MDL No. :	MFCD00068249
Formula :	C21H14N2Na2O9S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MOUNHKKCIGVIDI-UHFFFAOYSA-L
M.W :	548.45	Pubchem ID :	88489
Synonyms :		Chemical Name :	Sodium 7,7'-(carbonylbis(azanediyl))bis(4-hydroxynaphthalene-2-sulfonate)

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	120.24
TPSA :	212.75 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) :	-8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-23.73
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	4.64
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	-0.34
Consensus Log Po/w :	-3.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0234 mg/ml ; 0.0000426 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.86
Solubility :	0.000765 mg/ml ; 0.00000139 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.00113 mg/ml ; 0.00000207 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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