4,4,4-Trifluoro-1-(p-tolyl)butane-1,3-dione

Introduction

CAS No. :	720-94-5	MDL No. :	MFCD00517909
Formula :	C11H9F3O2	Boiling Point :	-
Linear Structure Formula :	(CF3COCH2CO)(CH3C6H4)	InChI Key :	WRZMHTIRFOFFPY-UHFFFAOYSA-N
M.W :	230.18	Pubchem ID :	550193
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.61
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.96
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.17 mg/ml ; 0.000736 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.11 mg/ml ; 0.00048 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0241 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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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