5,5'-((Propane-2,2-diylbis(4,1-phenylene))bis(oxy))bis(isobenzofuran-1,3-dione)

Introduction

CAS No. :	38103-06-9	MDL No. :	MFCD00319167
Formula :	C31H20O8	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQAHXEQUBNDFGI-UHFFFAOYSA-N
M.W :	520.49	Pubchem ID :	94483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.1
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	137.92
TPSA :	105.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	6.52
Log Po/w (WLOGP) :	6.22
Log Po/w (MLOGP) :	4.9
Log Po/w (SILICOS-IT) :	6.27
Consensus Log Po/w :	5.49

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.23
Solubility :	0.0000304 mg/ml ; 0.0000000583 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.53
Solubility :	0.00000155 mg/ml ; 0.000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.19
Solubility :	0.0000000338 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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