(2S,3R,4S,5R,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate

Introduction

CAS No. :	604-69-3	MDL No. :	MFCD00006597
Formula :	C16H22O11	Boiling Point :	-
Linear Structure Formula :	C6H7O6(COCH3)5	InChI Key :	LPTITAGPBXDDGR-IBEHDNSVSA-N
M.W :	390.34	Pubchem ID :	2724702
Synonyms :	Penta-O-acetyl-β-D-glucopyranose	Chemical Name :	(2S,3R,4S,5R,6R)-6-(Acetoxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrayl tetraacetate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.69
Num. rotatable bonds :	11
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.42
TPSA :	140.73 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.55

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	4.58 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (Ali) :	-3.16
Solubility :	0.27 mg/ml ; 0.000691 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	104.0 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.79

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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