4,4,4-Trifluoro-1-(naphthalen-2-yl)butane-1,3-dione

Introduction

CAS No. :	893-33-4	MDL No. :	MFCD00054501
Formula :	C14H9F3O2	Boiling Point :	-
Linear Structure Formula :	F3CC(O)CH2C(O)C10H7	InChI Key :	WVVLURYIQCXPIV-UHFFFAOYSA-N
M.W :	266.22	Pubchem ID :	70179
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.15
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0249 mg/ml ; 0.0000936 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.24
Solubility :	0.0152 mg/ml ; 0.0000572 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00145 mg/ml ; 0.00000546 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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