2,2,2-Trifluoroacetophenone

Introduction

CAS No. :	434-45-7	MDL No. :	MFCD00000420
Formula :	C8H5F3O	Boiling Point :	-
Linear Structure Formula :	(CF3)COC6H5	InChI Key :	KZJRKRQSDZGHEC-UHFFFAOYSA-N
M.W :	174.12	Pubchem ID :	9905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.83
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.536 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.26 mg/ml ; 0.00723 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.103 mg/ml ; 0.000592 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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