2,2'-(Oxybis(4,1-phenylene))bis(1-phenylethane-1,2-dione)

Introduction

CAS No. :	21454-19-3	MDL No. :	MFCD00129168
Formula :	C28H18O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCZHLLCAHJUHAZ-UHFFFAOYSA-N
M.W :	434.44	Pubchem ID :	3106710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.16
TPSA :	77.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	5.9
Log Po/w (WLOGP) :	5.61
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	5.88
Consensus Log Po/w :	4.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.26
Solubility :	0.000238 mg/ml ; 0.000000549 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.3
Solubility :	0.0000217 mg/ml ; 0.00000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.37
Solubility :	0.000000184 mg/ml ; 0.0000000004 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.53

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

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