1,1,2,2-Tetrafluoroethyl2,2,3,3-tetrafluoropropylether

Introduction

CAS No. :	16627-68-2	MDL No. :	MFCD00155961
Formula :	C5H4F8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCBRSIIGBBDDCD-UHFFFAOYSA-N
M.W :	232.07	Pubchem ID :	2776662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.72
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	6.12
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	3.34
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.98
Solubility :	0.244 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.19 mg/ml ; 0.00082 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.46
Solubility :	0.803 mg/ml ; 0.00346 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P403+P235-P501	UN#:	3271
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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