(R)-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-

Introduction

CAS No. :	495-31-8	MDL No. :	MFCD09953919
Formula :	C20H24O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HXCGUCZXPFBNRD-DNLMCPORSA-N
M.W :	408.40	Pubchem ID :	73191
Synonyms :	(+)-Marmesinin	Chemical Name :	(R)-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.55
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	99.83
TPSA :	138.82 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	-0.56
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	1.11 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.65 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	2.4 mg/ml ; 0.00587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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