(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one

Introduction

CAS No. :	19309-14-9	MDL No. :
Formula :	C16H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYSZJNUIVUBQMM-BQYQJAHWSA-N
M.W :	270.28	Pubchem ID :	641785
Synonyms :	(E)-Cardamomin;(E)-Alpinetin chalcone;Cardamonin;cardamomin;Alpinetin chalcone	Chemical Name :	(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.79
TPSA :	66.76 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) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.9
Solubility :	0.034 mg/ml ; 0.000126 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00703 mg/ml ; 0.000026 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.0317 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

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

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