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

Introduction

CAS No. :	526-95-4	MDL No. :	MFCD00066366
Formula :	C6H12O7	Boiling Point :	-
Linear Structure Formula :	HOCH2(CH(OH))4COOH	InChI Key :	-
M.W :	196.16	Pubchem ID :	-
Synonyms :		Chemical Name :	(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	6.0
Molar Refractivity :	38.54
TPSA :	138.45 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) :	-9.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.06
Log Po/w (XLOGP3) :	-3.37
Log Po/w (WLOGP) :	-3.49
Log Po/w (MLOGP) :	-2.9
Log Po/w (SILICOS-IT) :	-2.26
Consensus Log Po/w :	-2.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.4
Solubility :	4890.0 mg/ml ; 24.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.04
Solubility :	2140.0 mg/ml ; 10.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.02
Solubility :	204000.0 mg/ml ; 1040.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.33

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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