Pentafluorophenyl trifluoroacetate

Introduction

CAS No. :	14533-84-7	MDL No. :	MFCD00134438
Formula :	C8F8O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VCQURUZYYSOUHP-UHFFFAOYSA-N
M.W :	280.07	Pubchem ID :	4327891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.92
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	6.21
Log Po/w (MLOGP) :	4.47
Log Po/w (SILICOS-IT) :	4.57
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0562 mg/ml ; 0.000201 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0851 mg/ml ; 0.000304 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.012 mg/ml ; 0.000043 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	3272
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
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