(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3

Introduction

CAS No. :	27208-80-6	MDL No. :	MFCD00210592
Formula :	C20H22O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSTZMXCBWJGKHG-CUYWLFDKSA-N
M.W :	390.38	Pubchem ID :	5281718
Synonyms :	Piceid;trans-Polydatin;3,4,5-Trihydroxystilbene-3-beta-monoglucoside;3,4,5-Tsg;trans-Resveratrol-3-O-β-D-Glucopyranoside;(E)-Polydatin;(E)-Piceid	Chemical Name :	(2S,3R,4S,5S,6R)-2-(3-Hydroxy-5-((E)-4-hydroxystyryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	103.28
TPSA :	130.61 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	0.44
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.253 mg/ml ; 0.000651 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0535 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	2.08 mg/ml ; 0.00535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H312	Packing Group:	N/A
GHS Pictogram:

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