3-Hydroxynaphthalene-2,7-disulfonic acid disodium salt

Introduction

CAS No. :	135-51-3	MDL No. :	MFCD00065915
Formula :	C10H6Na2O7S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNEBWJSWMVTSHK-UHFFFAOYSA-L
M.W :	348.26	Pubchem ID :	8673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.99
TPSA :	151.39 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-24.8
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	0.91
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-4.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.603 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.083 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	2.27 mg/ml ; 0.00652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine