8-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chr

Introduction

CAS No. :	548-19-6	MDL No. :	MFCD00597035
Formula :	C32H22O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUOOMAOYXQFIDQ-UHFFFAOYSA-N
M.W :	566.51	Pubchem ID :	5318569
Synonyms :		Chemical Name :	8-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	32
Fraction Csp3 :	0.06
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	155.91
TPSA :	159.8 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.17
Log Po/w (XLOGP3) :	5.69
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	5.72
Consensus Log Po/w :	4.39

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.17
Solubility :	0.0000382 mg/ml ; 0.0000000675 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.81
Solubility :	0.000000874 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.07
Solubility :	0.0000000478 mg/ml ; 0.0000000001 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.47

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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