2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

Introduction

CAS No. :	478-01-3	MDL No. :	MFCD03273560
Formula :	C21H22O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRIAQLRQZPPODS-UHFFFAOYSA-N
M.W :	402.39	Pubchem ID :	72344
Synonyms :	NSC 76751;Hexamethoxyflavone;NOB;NSC 618903	Chemical Name :	2-(3,4-Dimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.87
TPSA :	85.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0267 mg/ml ; 0.0000665 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.0136 mg/ml ; 0.0000337 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.82
Solubility :	0.0000616 mg/ml ; 0.000000153 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.9

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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