5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one

Introduction

CAS No. :	548-76-5	MDL No. :	MFCD00597047
Formula :	C18H16O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUGWPJJTQNLKCL-UHFFFAOYSA-N
M.W :	360.31	Pubchem ID :	5464170
Synonyms :		Chemical Name :	5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	93.47
TPSA :	118.59 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0463 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (Ali) :	-4.72
Solubility :	0.00688 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.74
Solubility :	0.00656 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.41

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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