Diethyl 3,4-dihydroxyfuran-2,5-dicarboxylate

Introduction

CAS No. :	6270-57-1	MDL No. :	MFCD00092386
Formula :	C10H12O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGCMPUKYPRCPRE-UHFFFAOYSA-N
M.W :	244.20	Pubchem ID :	234848
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.93
TPSA :	106.2 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.44 mg/ml ; 0.0018 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0105 mg/ml ; 0.0000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	9.07 mg/ml ; 0.0372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.16

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

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