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

Introduction

CAS No. :	2321-07-5	MDL No. :	MFCD00005050
Formula :	C20H12O5	Boiling Point :	-
Linear Structure Formula :	C19H10COO2(OH)2	InChI Key :	GNBHRKFJIUUOQI-UHFFFAOYSA-N
M.W :	332.31	Pubchem ID :	16850
Synonyms :	Uranine;Solvent Yellow 94;Yellow fluorescein;Resorcinolphthalein	Chemical Name :	3',6'-Dihydroxy-3H-spiro[isobenzofuran-1,9'-xanthen]-3-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.74
TPSA :	75.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00859 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00669 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.16
Solubility :	0.000232 mg/ml ; 0.000000698 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	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