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

Introduction

CAS No. :	72063-39-9	MDL No. :	MFCD09754430
Formula :	C28H32O15	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VGGSULWDCMWZPO-ODEMIOGVSA-N
M.W :	608.54	Pubchem ID :	155692
Synonyms :	Flavoayamenin	Chemical Name :	6-((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	15.0
Num. H-bond donors :	9.0
Molar Refractivity :	143.46
TPSA :	249.2 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) :	-10.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	-1.06
Log Po/w (WLOGP) :	-2.11
Log Po/w (MLOGP) :	-3.9
Log Po/w (SILICOS-IT) :	-1.23
Consensus Log Po/w :	-1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	1.06 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.126 mg/ml ; 0.000207 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	32.7 mg/ml ; 0.0537 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	6.46

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine