2,3,4,5-Tetraphenylcyclopenta-2,4-dienone

Introduction

CAS No. :	479-33-4	MDL No. :	MFCD00001407
Formula :	C29H20O	Boiling Point :	No data available
Linear Structure Formula :	(C6H5)4C4C(O)	InChI Key :	PLGPSDNOLCVGSS-UHFFFAOYSA-N
M.W :	384.47	Pubchem ID :	68068
Synonyms :		Chemical Name :	2,3,4,5-Tetraphenylcyclopenta-2,4-dienone

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	124.4
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	6.43
Log Po/w (WLOGP) :	6.79
Log Po/w (MLOGP) :	5.61
Log Po/w (SILICOS-IT) :	7.27
Consensus Log Po/w :	5.97

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.6
Solubility :	0.000096 mg/ml ; 0.00000025 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.58
Solubility :	0.000101 mg/ml ; 0.000000262 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.1
Solubility :	0.0000000031 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.88

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

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