13463-28-0 (S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4

Introduction

CAS No. :	13463-28-0	MDL No. :	MFCD00017472
Formula :	C27H32O15	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	596.53	Pubchem ID :	-
Synonyms :	Eriodictioside;eriodictyol 7-rutinoside;Eriocitrin, Eriodictioside, Eriodictyol 7-O-rutinoside;Eriodictyol 7-O-rutinoside;Eriodictyol glycoside	Chemical Name :	(S)-2-(3,4-Dihydroxyphenyl)-5-hydroxy-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)chroman-4-one

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	6
Num. H-bond acceptors :	15.0
Num. H-bond donors :	9.0
Molar Refractivity :	136.94
TPSA :	245.29 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) :	-10.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	-1.78
Log Po/w (MLOGP) :	-3.24
Log Po/w (SILICOS-IT) :	-2.1
Consensus Log Po/w :	-1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	1.87 mg/ml ; 0.00314 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.298 mg/ml ; 0.0005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.1
Solubility :	756.0 mg/ml ; 1.27 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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