(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-

Introduction

CAS No. :	61276-17-3	MDL No. :	MFCD00221751
Formula :	C29H36O15	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	624.59	Pubchem ID :	-
Synonyms :	Kusaginin;TJC160;Acetoside;NSC 603831;Verbascoside	Chemical Name :	(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	11
Num. H-bond acceptors :	15.0
Num. H-bond donors :	9.0
Molar Refractivity :	148.42
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) :	-10.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-2.37
Log Po/w (SILICOS-IT) :	-1.14
Consensus Log Po/w :	-0.6

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.836 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0409 mg/ml ; 0.0000655 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.22
Solubility :	377.0 mg/ml ; 0.604 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.37

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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