4,4,4-Trifluoro-1-phenyl-1,3-butanedione

Introduction

CAS No. :	326-06-7	MDL No. :	MFCD00000425
Formula :	C10H7F3O2	Boiling Point :	-
Linear Structure Formula :	F3CC(O)CH2C(O)C6H5	InChI Key :	VVXLFFIFNVKFBD-UHFFFAOYSA-N
M.W :	216.16	Pubchem ID :	67589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.64
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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.314 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.245 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.59
Solubility :	0.0552 mg/ml ; 0.000255 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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