5,5'-Oxybis(isobenzofuran-1,3-dione)

Introduction

CAS No. :	1823-59-2	MDL No. :	MFCD00039144
Formula :	C16H6O7	Boiling Point :	No data available
Linear Structure Formula :	O(C6H3COOCO)2	InChI Key :	QQGYZOYWNCKGEK-UHFFFAOYSA-N
M.W :	310.22	Pubchem ID :	74574
Synonyms :		Chemical Name :	5,5'-Oxybis(isobenzofuran-1,3-dione)

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.45
TPSA :	95.97 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.124 mg/ml ; 0.000401 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0449 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00517 mg/ml ; 0.0000167 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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