1-(3,5-Bis(trifluoromethyl)phenyl)ethanone

Introduction

CAS No. :	30071-93-3	MDL No. :	MFCD00009910
Formula :	C10H6F6O	Boiling Point :	-
Linear Structure Formula :	(F3C)2C6H3COCH3	InChI Key :	MCYCSIKSZLARBD-UHFFFAOYSA-N
M.W :	256.14	Pubchem ID :	121616
Synonyms :		Chemical Name :	1-(3,5-Bis(trifluoromethyl)phenyl)ethanone

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) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	6.23
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0276 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.0263 mg/ml ; 0.000103 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 :	1.0
Synthetic accessibility :	1.48

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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