Furan-2,4(3H,5H)-dione

Introduction

CAS No. :	4971-56-6	MDL No. :	MFCD00010086
Formula :	C4H4O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JCGNDDUYTRNOFT-UHFFFAOYSA-N
M.W :	100.07	Pubchem ID :	521261
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.71
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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	-0.14
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	42.5 mg/ml ; 0.424 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	48.3 mg/ml ; 0.482 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	37.4 mg/ml ; 0.373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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