3,3-Bis(4-hydroxyphenyl)isobenzofuran-1(3H)-one

Introduction

CAS No. :	77-09-8	MDL No. :	MFCD00005913
Formula :	C20H14O4	Boiling Point :	-
Linear Structure Formula :	(HOC6H4)2C8H4O(O)	InChI Key :	KJFMBFZCATUALV-UHFFFAOYSA-N
M.W :	318.32	Pubchem ID :	4764
Synonyms :	Phthalimetten	Chemical Name :	3,3-Bis(4-hydroxyphenyl)isobenzofuran-1(3H)-one

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.67
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.85
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) :	-3.75
Solubility :	0.056 mg/ml ; 0.000176 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.112 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.43
Solubility :	0.000118 mg/ml ; 0.000000372 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P264-P280-P302+P352-P308+P313-P332+P313-P362+P364-P405-P501	UN#:	N/A
Hazard Statements:	H315-H341-H350-H361	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