1-(2,4-Bis(trifluoromethyl)phenyl)ethanone

Introduction

CAS No. :	237069-82-8	MDL No. :	MFCD00042495
Formula :	C10H6F6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHLYNSLYUWMONA-UHFFFAOYSA-N
M.W :	256.14	Pubchem ID :	2736093
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.64
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	6.23
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0622 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (Ali) :	-3.41
Solubility :	0.1 mg/ml ; 0.000392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.00792 mg/ml ; 0.0000309 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.78

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine