2,2,2-Trifluoro-1-(1H-imidazol-1-yl)ethanone

Introduction

CAS No. :	1546-79-8	MDL No. :	MFCD00014501
Formula :	C5H3F3N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SINBGNJPYWNUQI-UHFFFAOYSA-N
M.W :	164.09	Pubchem ID :	73767
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.91
TPSA :	34.89 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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.59 mg/ml ; 0.028 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	13.2 mg/ml ; 0.0807 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	9.53 mg/ml ; 0.0581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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