Sodium 6-hydroxynaphthalene-2-sulfonate xhydrate

Introduction

CAS No. :	825652-02-6	MDL No. :	MFCD10565653
Formula :	C10H8O4S.xH2O.Na	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QHVRFNCHOMKXQP-UHFFFAOYSA-M
M.W :	264.23 (monohydrous basis)	Pubchem ID :	23676760
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 :	57.03
TPSA :	95.04 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.75
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	5.02 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	12.1 mg/ml ; 0.0458 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.368 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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