135-53-5 Sodium 2,3-dihydroxynaphthalene-6-sulfonate

Introduction

CAS No. :	135-53-5	MDL No. :	MFCD00004074
Formula :	C10H7NaO5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JFXDYPLHFRYDJD-UHFFFAOYSA-M
M.W :	262.21	Pubchem ID :	4410831
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.0
TPSA :	106.04 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.13
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	-1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.518 mg/ml ; 0.00198 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.162 mg/ml ; 0.000617 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.38 mg/ml ; 0.00525 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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