(1E,4E)-1,5-Bis(2-hydroxyphenyl)penta-1,4-dien-3-one

Introduction

CAS No. :	131359-24-5	MDL No. :	MFCD01790784
Formula :	C17H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNVAHBUBGBLIEY-WGDLNXRISA-N
M.W :	266.29	Pubchem ID :	5472867
Synonyms :	Bis(2-hydroxybenzylidene)acetone	Chemical Name :	(1E,4E)-1,5-Bis(2-hydroxyphenyl)penta-1,4-dien-3-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.0
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	3.92
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.14
Solubility :	0.0193 mg/ml ; 0.0000723 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00396 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.034 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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