2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate

Introduction

CAS No. :	4166-20-5	MDL No. :	MFCD00799462
Formula :	C8H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VPKIUOQJQJVLRW-UHFFFAOYSA-N
M.W :	170.16	Pubchem ID :	61334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.55
TPSA :	52.6 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	9.34 mg/ml ; 0.0549 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	5.69 mg/ml ; 0.0335 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	10.7 mg/ml ; 0.0627 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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

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