1227594-89-9|3-Fluoro-4-(trifluoromethyl)pyridin-2(1H)-one

Introduction

CAS No. :	1227594-89-9	MDL No. :	MFCD26405803
Formula :	C6H3F4NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUVQCPUTFJFSFU-UHFFFAOYSA-N
M.W :	181.09	Pubchem ID :	53435090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.02
TPSA :	32.86 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.47 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	10.7 mg/ml ; 0.0593 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.1
Solubility :	0.145 mg/ml ; 0.0008 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine