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

Introduction

CAS No. :	17290-70-9	MDL No. :	MFCD21333406
Formula :	C20H20O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYCWETIUOAGWIL-UHFFFAOYSA-N
M.W :	372.37	Pubchem ID :	632135
Synonyms :	6-Demethoxynobiletin	Chemical Name :	2-(3,4-Dimethoxyphenyl)-5,7,8-trimethoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.38
TPSA :	76.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0291 mg/ml ; 0.0000783 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0183 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000724 mg/ml ; 0.000000195 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.71

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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