(2S,3R,4R,5S)-2,3,4,5-Tetrahydroxyhexanal

Introduction

CAS No. :	2438-80-4	MDL No. :	MFCD00135607
Formula :	C6H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PNNNRSAQSRJVSB-KCDKBNATSA-N
M.W :	164.16	Pubchem ID :	3034656
Synonyms :	6-Desoxygalactose;L-(-)-Fucose;Fucosse;(-)-L-Fucose;L-(−)-Fucose;L-fucopyranose;6-Deoxy-L-Galactose;L-Fucose;L-Galactomethylose	Chemical Name :	(2S,3R,4R,5S)-2,3,4,5-Tetrahydroxyhexanal

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	35.8
TPSA :	97.99 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) :	-8.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.03
Log Po/w (XLOGP3) :	-2.38
Log Po/w (WLOGP) :	-2.35
Log Po/w (MLOGP) :	-2.1
Log Po/w (SILICOS-IT) :	-1.1
Consensus Log Po/w :	-1.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.91
Solubility :	1320.0 mg/ml ; 8.05 mol/l
Class :	Highly soluble
Log S (Ali) :	0.86
Solubility :	1190.0 mg/ml ; 7.26 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.9
Solubility :	13000.0 mg/ml ; 79.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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:

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