(3R,4S,5R)-3,4,5,6-Tetrahydroxyhexanal

Introduction

CAS No. :	154-17-6	MDL No. :	MFCD00151328
Formula :	C6H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRYALKFFQXWPIH-PBXRRBTRSA-N
M.W :	164.15	Pubchem ID :	108223
Synonyms :	2-DG;2-Deoxy-D-arabino-hexose;Ba 2758;NSC 15193;2-deoxyglucose;D-Arabino-2-deoxyhexose	Chemical Name :	(3R,4S,5R)-3,4,5,6-Tetrahydroxyhexanal

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
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) :	-9.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-2.88
Log Po/w (WLOGP) :	-2.35
Log Po/w (MLOGP) :	-2.1
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.29
Solubility :	3180.0 mg/ml ; 19.3 mol/l
Class :	Highly soluble
Log S (Ali) :	1.38
Solubility :	3930.0 mg/ml ; 24.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.52
Solubility :	5500.0 mg/ml ; 33.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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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