[5,5'-Biisobenzofuran]-1,1',3,3'-tetraone

Introduction

CAS No. :	2420-87-3	MDL No. :	MFCD00039140
Formula :	C16H6O6	Boiling Point :	-
Linear Structure Formula :	(C6H3(CO)2O)2	InChI Key :	WKDNYTOXBCRNPV-UHFFFAOYSA-N
M.W :	294.22	Pubchem ID :	75494
Synonyms :		Chemical Name :	[5,5'-Biisobenzofuran]-1,1',3,3'-tetraone

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.37
TPSA :	86.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.17
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.106 mg/ml ; 0.000359 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0524 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00266 mg/ml ; 0.00000904 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	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