Ethyl 3-oxo-3-(tetrahydrofuran-2-yl)propanoate

Introduction

CAS No. :	887411-85-0	MDL No. :	MFCD06410652
Formula :	C9H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DVSIOGDCWXTPTK-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	22831882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.78
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.83
TPSA :	52.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.13
Solubility :	13.8 mg/ml ; 0.074 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	7.02 mg/ml ; 0.0377 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.33
Solubility :	8.61 mg/ml ; 0.0462 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

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

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