2',3',4',5',6'-Pentafluoroacetophenone

Introduction

CAS No. :	652-29-9	MDL No. :	MFCD00000296
Formula :	C8H3F5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBGHCYZBCMDEOX-UHFFFAOYSA-N
M.W :	210.10	Pubchem ID :	69546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.43
TPSA :	17.07 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) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.89
Log Po/w (SILICOS-IT) :	4.31
Consensus Log Po/w :	3.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.398 mg/ml ; 0.00189 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.67 mg/ml ; 0.00796 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0154 mg/ml ; 0.0000731 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315	Packing Group:	N/A
GHS Pictogram:

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