5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Introduction

CAS No. :	480-44-4	MDL No. :	MFCD00016936
Formula :	C16H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DANYIYRPLHHOCZ-UHFFFAOYSA-N
M.W :	284.26	Pubchem ID :	5280442
Synonyms :	5,7-Dihydroxy-4'-methoxyflavone;LY064233;Acacetin. NSC 76061.;NSC 76061	Chemical Name :	5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.06
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.46
TPSA :	79.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.52

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 :	0.0204 mg/ml ; 0.0000717 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.0056 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00225 mg/ml ; 0.00000791 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

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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