Ethyl 4,4,4-Trifluoro-2-methyl-3-oxobutyrate

Introduction

CAS No. :	344-00-3	MDL No. :	MFCD00190635
Formula :	C7H9F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLRGPBKEZVHOAW-UHFFFAOYSA-N
M.W :	198.14	Pubchem ID :	2737204
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.44
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.8
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.93 mg/ml ; 0.00975 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.548 mg/ml ; 0.00277 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	4.57 mg/ml ; 0.0231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Danger	Class:	3
Precautionary Statements:	P242-P261-P264-P271-P280-P304+P340-P305+P351+P338-P312-P363-P370+P378-P403+P233-P501	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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