Diethyl furan-2,5-dicarboxylate

Introduction

CAS No. :	53662-83-2	MDL No. :	MFCD00449457
Formula :	C10H12O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PHGMGTWRSNXLDV-UHFFFAOYSA-N
M.W :	212.20	Pubchem ID :	597465
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.88
TPSA :	65.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	1.01 mg/ml ; 0.00475 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.168 mg/ml ; 0.000793 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.558 mg/ml ; 0.00263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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

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