(2S,3S,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid

Introduction

CAS No. :	6556-12-3	MDL No. :	MFCD00166981
Formula :	C6H10O7	Boiling Point :	-
Linear Structure Formula :	OCHCH(OH)CH(OH)CH(OH)CH(OH)COOH	InChI Key :	IAJILQKETJEXLJ-QTBDOELSSA-N
M.W :	194.14	Pubchem ID :	65041
Synonyms :	D-(+)-Glucuronic Acid	Chemical Name :	(2S,3S,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	37.57
TPSA :	135.29 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) :	-9.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.83
Log Po/w (XLOGP3) :	-2.57
Log Po/w (WLOGP) :	-3.29
Log Po/w (MLOGP) :	-3.01
Log Po/w (SILICOS-IT) :	-1.95
Consensus Log Po/w :	-2.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.91
Solubility :	1560.0 mg/ml ; 8.04 mol/l
Class :	Highly soluble
Log S (Ali) :	0.27
Solubility :	365.0 mg/ml ; 1.88 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.9
Solubility :	154000.0 mg/ml ; 793.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

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