(2R,3S,4R)-2-(Acetoxymethyl)-3,4-dihydro-2H-pyran-3,4-diyl diacetate

Introduction

CAS No. :	2873-29-2	MDL No. :	MFCD00063253
Formula :	C12H16O7	Boiling Point :	-
Linear Structure Formula :	C6H10O3(C2H2O)3O	InChI Key :	LLPWGHLVUPBSLP-UTUOFQBUSA-N
M.W :	272.25	Pubchem ID :	688303
Synonyms :		Chemical Name :	(2R,3S,4R)-2-(Acetoxymethyl)-3,4-dihydro-2H-pyran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.58
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.15
TPSA :	88.13 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	-0.08
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	18.3 mg/ml ; 0.0671 mol/l
Class :	Very soluble
Log S (Ali) :	-1.58
Solubility :	7.19 mg/ml ; 0.0264 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	89.5 mg/ml ; 0.329 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.32

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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