(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate

Introduction

CAS No. :	989-51-5	MDL No. :	MFCD00075940
Formula :	C22H18O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMBWREPUVVBILR-WIYYLYMNSA-N
M.W :	458.37	Pubchem ID :	65064
Synonyms :	EGCG;Epigallocatechol Gallate;EGCG-Epigallocatechin Gallate)	Chemical Name :	(2R,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	11.0
Num. H-bond donors :	8.0
Molar Refractivity :	112.06
TPSA :	197.37 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 :	No
Log Kp (skin permeation) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.56
Solubility :	0.127 mg/ml ; 0.000276 mol/l
Class :	Soluble
Log S (Ali) :	-4.91
Solubility :	0.00564 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	1.46 mg/ml ; 0.00318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.2

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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