(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol

Introduction

CAS No. :	709-50-2	MDL No. :	MFCD00006602
Formula :	C7H14O6	Boiling Point :	-
Linear Structure Formula :	C5H5O(OH)3(CH2OH)(OCH3)	InChI Key :	HOVAGTYPODGVJG-XUUWZHRGSA-N
M.W :	194.18	Pubchem ID :	445238
Synonyms :	Methyl β-D-glucoside	Chemical Name :	(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	40.47
TPSA :	99.38 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	-2.65
Log Po/w (WLOGP) :	-2.57
Log Po/w (MLOGP) :	-2.4
Log Po/w (SILICOS-IT) :	-1.85
Consensus Log Po/w :	-1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.76
Solubility :	1110.0 mg/ml ; 5.72 mol/l
Class :	Highly soluble
Log S (Ali) :	1.11
Solubility :	2510.0 mg/ml ; 12.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.91
Solubility :	15700.0 mg/ml ; 80.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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