(2R,3R)-2-(3,4,5-Trihydroxyphenyl)chromane-3,5,7-triol

Introduction

CAS No. :	970-74-1	MDL No. :	MFCD00075939
Formula :	C15H14O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMOCLSLCDHWDHP-IUODEOHRSA-N
M.W :	306.27	Pubchem ID :	72277
Synonyms :	L-Epigallocatechin;(−)-EGC;()EGC;NSC 674039;(−)-Epigallocatechin;Epigallocatechin	Chemical Name :	(2R,3R)-2-(3,4,5-Trihydroxyphenyl)chromane-3,5,7-triol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	76.36
TPSA :	130.61 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.0
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	2.57 mg/ml ; 0.00839 mol/l
Class :	Soluble
Log S (Ali) :	-2.29
Solubility :	1.56 mg/ml ; 0.00508 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	8.42 mg/ml ; 0.0275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.53

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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