3',6'-Dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one, disodium salt

Introduction

CAS No. :	518-47-8	MDL No. :	MFCD00167039
Formula :	C20H10Na2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGPLGPBQJOQFJS-UHFFFAOYSA-L
M.W :	376.27	Pubchem ID :	9885981
Synonyms :	Uranine sodium	Chemical Name :	3',6'-Dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one, disodium salt

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.05
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	90.19
TPSA :	80.26 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-17.85
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	-1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0342 mg/ml ; 0.0000913 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0368 mg/ml ; 0.0000983 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00337 mg/ml ; 0.00000899 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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