(3R,3aR,6S,6aR)-3,6-Dimethoxyhexahydrofuro[3,2-b]furan

Introduction

CAS No. :	5306-85-4	MDL No. :	MFCD00064828
Formula :	C8H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEJYDZQQVZJMPP-ULAWRXDQSA-N
M.W :	174.19	Pubchem ID :	62990
Synonyms :	Dimethyl isosorbide;O,O-Dimethylisosorbide	Chemical Name :	(3R,3aR,6S,6aR)-3,6-Dimethoxyhexahydrofuro[3,2-b]furan

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.68
TPSA :	36.92 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) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	-0.19
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	63.0 mg/ml ; 0.362 mol/l
Class :	Very soluble
Log S (Ali) :	0.24
Solubility :	306.0 mg/ml ; 1.75 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	77.6 mg/ml ; 0.446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

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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