Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate

Introduction

CAS No. :	106263-53-0	MDL No. :	MFCD03424818
Formula :	C12H11F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVHVSJPSNQIPEM-UHFFFAOYSA-N
M.W :	260.21	Pubchem ID :	2760281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.34
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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.239 mg/ml ; 0.000919 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.126 mg/ml ; 0.000483 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0196 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.76

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

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