1-(2,2,2-Trifluoroethyl)piperidin-4-one

Introduction

CAS No. :	81363-14-6	MDL No. :	MFCD09936907
Formula :	C7H10F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZMVHYBSUJMJFMI-UHFFFAOYSA-N
M.W :	181.16	Pubchem ID :	17840009
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.85
TPSA :	20.31 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	1.92
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	8.02 mg/ml ; 0.0443 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	26.2 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.98 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
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