2,5-Dimethoxytetrahydrofuran

Introduction

CAS No. :	696-59-3	MDL No. :	MFCD00005359
Formula :	C6H12O3	Boiling Point :	-
Linear Structure Formula :	OC4H6(OCH3)2	InChI Key :	GFISDBXSWQMOND-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	79098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.1
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	16.4 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	23.2 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.49
Solubility :	42.9 mg/ml ; 0.324 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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