Ethyl 5,5,5-trifluoro-2,4-dioxopentanoate

Introduction

CAS No. :	893643-18-0	MDL No. :	MFCD08559044
Formula :	C7H7F3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZFRNSFONDYEARZ-UHFFFAOYSA-N
M.W :	212.12	Pubchem ID :	19576760
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.57
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.64
TPSA :	60.44 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	5.36 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.34 mg/ml ; 0.0063 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.88 mg/ml ; 0.0277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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

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