Ethyl 4-(2,2,2-Trifluoroacetyl)benzoate

Introduction

CAS No. :	898787-14-9	MDL No. :	MFCD01319974
Formula :	C11H9F3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSPQBVVINOKAFC-UHFFFAOYSA-N
M.W :	246.18	Pubchem ID :	24726825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.91
TPSA :	43.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0976 mg/ml ; 0.000397 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0291 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0469 mg/ml ; 0.000191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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

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