(R)-5-((S)-1,2-Dihydroxyethyl)-4-hydroxy-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetr

Introduction

CAS No. :	129499-78-1	MDL No. :	MFCD00925623
Formula :	C12H18O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MLSJBGYKDYSOAE-DCWMUDTNSA-N
M.W :	338.26	Pubchem ID :	54693473
Synonyms :	Asc2G;Ascorbyl glucoside;MDN99781;Ascorbic acid 2-glucoside;2-O-alpha-D-Glucopyranosyl-L-ascorbic Acid;2-OaD-Glucopyranosyl-L-ascorbic acid;AA-2G	Chemical Name :	(R)-5-((S)-1,2-Dihydroxyethyl)-4-hydroxy-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)furan-2(5H)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	7.0
Molar Refractivity :	67.09
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) :	-10.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	-3.08
Log Po/w (WLOGP) :	-4.15
Log Po/w (MLOGP) :	-4.21
Log Po/w (SILICOS-IT) :	-3.17
Consensus Log Po/w :	-2.85

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.33
Solubility :	728.0 mg/ml ; 2.15 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.27
Solubility :	182.0 mg/ml ; 0.538 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	3.12
Solubility :	449000.0 mg/ml ; 1330.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	5.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-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