(2S,3R,4R,5R)-5-Methyltetrahydrofuran-2,3,4-triyl triacetate

Introduction

CAS No. :	62211-93-2	MDL No. :	MFCD08458459
Formula :	C11H16O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	260.24	Pubchem ID :	-
Synonyms :		Chemical Name :	(2S,3R,4R,5R)-5-Methyltetrahydrofuran-2,3,4-triyl triacetate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.82
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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.16
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	15.9 mg/ml ; 0.061 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	5.68 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	97.1 mg/ml ; 0.373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.02

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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