(3aS,4S,6aR)-4-Methoxytetrahydrofuro[3,4-b]furan-2(3H)-one

Introduction

CAS No. :	866594-60-7	MDL No. :	MFCD10698799
Formula :	C7H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQEIOPTZKCKTPQ-VPLCAKHXSA-N
M.W :	158.15	Pubchem ID :	11600708
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.99
TPSA :	44.76 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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.09
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	37.7 mg/ml ; 0.239 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	84.3 mg/ml ; 0.533 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.33
Solubility :	73.5 mg/ml ; 0.465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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