2,2,2-Trifluoro-1-(3,4,5-trichlorophenyl)ethanone

Introduction

CAS No. :	158401-00-4	MDL No. :	MFCD25460357
Formula :	C8H2Cl3F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVMZCQYOSPFJLE-UHFFFAOYSA-N
M.W :	277.46	Pubchem ID :	58077594
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.86
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	4.73
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	4.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00548 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00422 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00231 mg/ml ; 0.00000834 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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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