2,2,5,5-Tetramethyldihydrofuran-3(2H)-one

Introduction

CAS No. :	5455-94-7	MDL No. :	MFCD00009614
Formula :	C8H14O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HWFLEGUPVIFSJN-UHFFFAOYSA-N
M.W :	142.20	Pubchem ID :	138511
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.82
TPSA :	26.3 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.25
Solubility :	7.98 mg/ml ; 0.0561 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	15.1 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.08 mg/ml ; 0.0076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1224
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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