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

Introduction

CAS No. :	2174-59-6	MDL No. :	MFCD08458849
Formula :	C20H20O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOFJNFPSMUCECH-UHFFFAOYSA-N
M.W :	388.37	Pubchem ID :	358832
Synonyms :	5-Demethylnobiletin;5-hydroxy Nob;NSC 618927;Demethylnobiletin	Chemical Name :	2-(3,4-Dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.4
TPSA :	96.59 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	3.74
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.019 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00455 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000292 mg/ml ; 0.000000752 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

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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