5-(2-(Trifluoromethyl)phenyl)cyclohexane-1,3-dione

Introduction

CAS No. :	55579-73-2	MDL No. :	MFCD03844403
Formula :	C13H11F3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YRXUINZCBBZSLH-UHFFFAOYSA-N
M.W :	256.22	Pubchem ID :	608025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.73
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	3.97
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.276 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.624 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00807 mg/ml ; 0.0000315 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

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

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