1-(2,4-Dihydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy

Introduction

CAS No. :	60-81-1	MDL No. :	MFCD00006591
Formula :	C21H24O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IOUVKUPGCMBWBT-QNDFHXLGSA-N
M.W :	436.41	Pubchem ID :	6072
Synonyms :	Phloridzin;Floridzin;Phlorrhizin.;Phlorizoside;Phloretin-2'-O-beta-glucoside;Phloretin 2'-glucoside;AI3-19835;phloretin-2'-β-D-glucopyranoside;NSC 2833	Chemical Name :	1-(2,4-Dihydroxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(4-hydroxyphenyl)propan-1-one

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	7
Num. H-bond acceptors :	10.0
Num. H-bond donors :	7.0
Molar Refractivity :	106.14
TPSA :	177.14 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) :	-8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	-0.2
Log Po/w (MLOGP) :	-1.42
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.06

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.85 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0643 mg/ml ; 0.000147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.66
Solubility :	9.59 mg/ml ; 0.022 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.93

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:

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