Ethyl ethoxymethylene-3-oxo-4,4,4-trifluorobutyrate

Introduction

CAS No. :	571-55-1	MDL No. :	MFCD02677683
Formula :	C9H11F3O4	Boiling Point :	-
Linear Structure Formula :	CH(OC2H5)CCO(OC2H5)COCF3	InChI Key :	-
M.W :	240.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.56
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.66
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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.62 mg/ml ; 0.00674 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.377 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.83
Solubility :	3.59 mg/ml ; 0.0149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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