Ethyl 3,3,3-trifluoro-2-oxopropanoate

Introduction

CAS No. :	13081-18-0	MDL No. :	MFCD00114935
Formula :	C5H5F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJHQVUNUOIEYSV-UHFFFAOYSA-N
M.W :	170.09	Pubchem ID :	2737239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.83
TPSA :	43.37 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.65 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.71 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	11.0 mg/ml ; 0.0644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H302-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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