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

Introduction

CAS No. :	1178-24-1	MDL No. :	MFCD00210513
Formula :	C22H24O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SSXJHQZOHUYEGD-UHFFFAOYSA-N
M.W :	432.42	Pubchem ID :	150893
Synonyms :	3,5,6,7,8,3',4'-Heptamethoxyflavone;NSC 618928;HMF	Chemical Name :	2-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.32
Num. rotatable bonds :	8
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	113.36
TPSA :	94.82 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 :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.09
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0178 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00607 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000526 mg/ml ; 0.000000122 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.11

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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