4-Methoxy-2,5-dimethylfuran-3(2H)-one

Introduction

CAS No. :	4077-47-8	MDL No. :	MFCD00209504
Formula :	C7H10O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SIMKGHMLPVDSJE-UHFFFAOYSA-N
M.W :	142.15	Pubchem ID :	61325
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.55
TPSA :	35.53 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	7.26 mg/ml ; 0.0511 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	6.42 mg/ml ; 0.0451 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	8.27 mg/ml ; 0.0582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P270-P273	UN#:
Hazard Statements:	H227-H302-H412	Packing Group:
GHS Pictogram:

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