5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Introduction

CAS No. :	5128-44-9	MDL No. :	MFCD00017446
Formula :	C17H14O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZERJKGWTQYMBB-UHFFFAOYSA-N
M.W :	298.29	Pubchem ID :	5281601
Synonyms :	4',7-Dimethoxy-5-Hydroxyflavone;Acacetin 7-methyl ether;Apigenin dimethylether;NSC 94547;4′-Methoxytectochrysin;5-Hydroxy-7,4′-dimethoxyflavone;Genkwanin 4′-methyl ether;Dimethoxylapigenin;Apigenin 7,4'-dimethyl ether;7,4′-Di-O-methylapigenin	Chemical Name :	5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.93
TPSA :	68.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.67
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0136 mg/ml ; 0.0000455 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00466 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000474 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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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