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

Introduction

CAS No. :	91510-62-2	MDL No. :	MFCD00071585
Formula :	C6H12O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	212.15	Pubchem ID :	-
Synonyms :	D-Galacturonic Acid (hydrate);d-GalA;D-(+)-Galacturonic Acid;D-galUA;D-(+)-Galacturonic acid monohydrate	Chemical Name :	(2S,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid hydrate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	40.62
TPSA :	144.52 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) :	-9.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.84
Log Po/w (XLOGP3) :	-3.04
Log Po/w (WLOGP) :	-3.35
Log Po/w (MLOGP) :	-3.8
Log Po/w (SILICOS-IT) :	-1.95
Consensus Log Po/w :	-3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.09
Solubility :	2610.0 mg/ml ; 12.3 mol/l
Class :	Highly soluble
Log S (Ali) :	0.57
Solubility :	785.0 mg/ml ; 3.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.9
Solubility :	168000.0 mg/ml ; 793.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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