5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-

Introduction

CAS No. :	520-27-4	MDL No. :	MFCD00009772
Formula :	C28H32O15	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GZSOSUNBTXMUFQ-YFAPSIMESA-N
M.W :	608.54	Pubchem ID :	5281613
Synonyms :	3’,5,7-Trihydroxy-4’-methoxyflavone 7-rutinoside	Chemical Name :	5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	15.0
Num. H-bond donors :	8.0
Molar Refractivity :	143.82
TPSA :	238.2 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	-3.23
Log Po/w (SILICOS-IT) :	-1.08
Consensus Log Po/w :	-0.52

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.186 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (Ali) :	-4.7
Solubility :	0.0122 mg/ml ; 0.00002 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	16.5 mg/ml ; 0.027 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.48

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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