1,4-Dibenzoylbenzene

Introduction

CAS No. :	3016-97-5	MDL No. :	MFCD00014087
Formula :	C20H14O2	Boiling Point :	No data available
Linear Structure Formula :	C6H5COC6H4COC6H5	InChI Key :	NPENBPVOAXERED-UHFFFAOYSA-N
M.W :	286.32	Pubchem ID :	76395
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.19
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.8
Solubility :	0.00449 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.96
Solubility :	0.00315 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.0000136 mg/ml ; 0.0000000475 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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