(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahyd

Introduction

CAS No. :	29838-67-3	MDL No. :
Formula :	C21H22O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZROGCCBNZBKLEL-MPRHSVQHSA-N
M.W :	450.39	Pubchem ID :	119258
Synonyms :	Taxifolin 3-O-rhamnoside;Neoisoastilbin;Taxifolin 3-rhamnoside;Neoastilbin;Isoastilbin	Chemical Name :	(2R,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	11.0
Num. H-bond donors :	7.0
Molar Refractivity :	105.98
TPSA :	186.37 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) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	-0.29
Log Po/w (MLOGP) :	-1.91
Log Po/w (SILICOS-IT) :	-0.87
Consensus Log Po/w :	-0.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.62
Solubility :	1.07 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.216 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	61.2 mg/ml ; 0.136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.27

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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