1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Introduction

CAS No. :	2657-25-2	MDL No. :	MFCD00016484
Formula :	C15H12O2	Boiling Point :	-
Linear Structure Formula :	C6H4(OH)COCHCHC6H5	InChI Key :	UAHGNXFYLAJDIN-IZZDOVSWSA-N
M.W :	224.25	Pubchem ID :	5282362
Synonyms :	2-Benzal-4'-hydroxyacetophenone;P-Cinnamoylphenol;NSC 242264;2-Benzylidene-4'-hydroxyacetophenone	Chemical Name :	1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.27
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.121 mg/ml ; 0.000539 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.156 mg/ml ; 0.000697 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.38
Solubility :	0.00924 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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

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