1-(4'-(Trifluoromethyl)-[1,1'-biphenyl]-4-yl)ethanone

Introduction

CAS No. :	142557-76-4	MDL No. :	MFCD01830185
Formula :	C15H11F3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KUXRGLGGGFFFGQ-UHFFFAOYSA-N
M.W :	264.24	Pubchem ID :	821738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.07
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	5.73
Log Po/w (MLOGP) :	4.16
Log Po/w (SILICOS-IT) :	4.9
Consensus Log Po/w :	4.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.012 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0173 mg/ml ; 0.0000653 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000192 mg/ml ; 0.000000726 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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