1,1,1-Trifluoropentane-2,4-dione

Introduction

CAS No. :	367-57-7	MDL No. :	MFCD00000427
Formula :	C5H5F3O2	Boiling Point :	No data available
Linear Structure Formula :	H3CCOCH2COCF3	InChI Key :	SHXHPUAKLCCLDV-UHFFFAOYSA-N
M.W :	154.09	Pubchem ID :	73943
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	26.74
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	10.3 mg/ml ; 0.0665 mol/l
Class :	Very soluble
Log S (Ali) :	-1.22
Solubility :	9.22 mg/ml ; 0.0599 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	5.59 mg/ml ; 0.0363 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Danger	Class:	3
Precautionary Statements:	P280	UN#:	1224
Hazard Statements:	H225-H302-H312-H332	Packing Group:	Ⅲ
GHS Pictogram:

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