3-(4-Hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-p

Introduction

CAS No. :	40246-10-4	MDL No. :	MFCD00800711
Formula :	C22H22O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OZBAVEKZGSOMOJ-MIUGBVLSSA-N
M.W :	446.40	Pubchem ID :	187808
Synonyms :	Glycitein 7-O-β-glucoside;Glycitein-7-β-O-glucoside;HY-N0012;ZX-AFC000687;Glycitein-7-beta-O-glucoside	Chemical Name :	3-(4-Hydroxyphenyl)-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	5.0
Molar Refractivity :	110.58
TPSA :	159.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	-1.39
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.397 mg/ml ; 0.000889 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.124 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.185 mg/ml ; 0.000415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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