Disodium 1,5-naphthalenedisulfonate

Introduction

CAS No. :	1655-29-4	MDL No. :	MFCD00064178
Formula :	C10H6Na2O6S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YGSZNSDQUQYJCY-UHFFFAOYSA-L
M.W :	332.26	Pubchem ID :	74248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.96
TPSA :	131.16 Ų

Pharmacokinetics

GI absorption :	High
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) :	-9.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.85
Log Po/w (XLOGP3) :	-1.07
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	-1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	11.4 mg/ml ; 0.0344 mol/l
Class :	Very soluble
Log S (Ali) :	-1.2
Solubility :	21.2 mg/ml ; 0.0638 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.567 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

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

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