1,5-Diphenylpenta-1,4-dien-3-one

Introduction

CAS No. :	538-58-9	MDL No. :	MFCD00004790
Formula :	C17H14O	Boiling Point :	-
Linear Structure Formula :	((C6H5)CHCH)2CO	InChI Key :	WMKGGPCROCCUDY-PHEQNACWSA-N
M.W :	234.29	Pubchem ID :	640180
Synonyms :		Chemical Name :	1,5-Diphenylpenta-1,4-dien-3-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.96
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0179 mg/ml ; 0.0000763 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0153 mg/ml ; 0.0000653 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00209 mg/ml ; 0.00000893 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

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

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