3-Methylfuran-2,5-dione

Introduction

CAS No. :	616-02-4	MDL No. :	MFCD00005522
Formula :	C5H4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYKYXWQEBUNJCN-UHFFFAOYSA-N
M.W :	112.08	Pubchem ID :	12012
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.05
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.69
Solubility :	22.8 mg/ml ; 0.203 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	21.3 mg/ml ; 0.19 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	29.1 mg/ml ; 0.26 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P264-P270-P272-P280-P285-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	2922
Hazard Statements:	H303-H311-H314-H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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