Ethyl 4-oxotetrahydrofuran-3-carboxylate

Introduction

CAS No. :	89898-51-1	MDL No. :	MFCD16038834
Formula :	C7H10O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNXOKRMYIMMSKY-UHFFFAOYSA-N
M.W :	158.15	Pubchem ID :	21836437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.22
TPSA :	52.6 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.6
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	31.7 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (Ali) :	-0.78
Solubility :	26.2 mg/ml ; 0.166 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	22.0 mg/ml ; 0.139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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

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