1,1,1,5,5,5-Hexafluoropentane-2,4-dione

Introduction

CAS No. :	1522-22-1	MDL No. :	MFCD00000426
Formula :	C5H2F6O2	Boiling Point :	-
Linear Structure Formula :	CF3C(O)CH2COCF3	InChI Key :	QAMFBRUWYYMMGJ-UHFFFAOYSA-N
M.W :	208.06	Pubchem ID :	73706
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.93
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.49 mg/ml ; 0.00716 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.878 mg/ml ; 0.00422 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.27 mg/ml ; 0.0109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P241-P242-P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P370+P378-P403+P233-P405-P501	UN#:	2920
Hazard Statements:	H225-H301-H314	Packing Group:	Ⅱ
GHS Pictogram:

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