(2R,3R,4S,5S,6S)-2-(Acetoxymethyl)-6-hydroxytetrahydro-2H-pyran-3,4,5-triyl triacetate

Introduction

CAS No. :	22860-22-6	MDL No. :	MFCD08274522
Formula :	C14H20O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEOLRPPTIGNUNP-DGTMBMJNSA-N
M.W :	348.30	Pubchem ID :	10665378
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.68
TPSA :	134.66 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) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	-0.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	12.6 mg/ml ; 0.036 mol/l
Class :	Very soluble
Log S (Ali) :	-2.44
Solubility :	1.26 mg/ml ; 0.00362 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.05
Solubility :	387.0 mg/ml ; 1.11 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.52

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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