766-39-2 3,4-Dimethylfuran-2,5-dione

Introduction

CAS No. :	766-39-2	MDL No. :	MFCD00005523
Formula :	C6H6O3	Boiling Point :	-
Linear Structure Formula :	CH3CCO3CCCH3	InChI Key :	MFGALGYVFGDXIX-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	13010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.85
TPSA :	43.37 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) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	12.3 mg/ml ; 0.0972 mol/l
Class :	Very soluble
Log S (Ali) :	-1.11
Solubility :	9.89 mg/ml ; 0.0785 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	7.78 mg/ml ; 0.0617 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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