2-(Perfluorooctyl)ethyl methacrylate

Introduction

CAS No. :	1996-88-9	MDL No. :	MFCD00042307
Formula :	C14H9F17O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HBZFBSFGXQBQTB-UHFFFAOYSA-N
M.W :	532.19	Pubchem ID :	160606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	12
Num. H-bond acceptors :	19.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.39
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.96
Log Po/w (XLOGP3) :	7.25
Log Po/w (WLOGP) :	13.65
Log Po/w (MLOGP) :	5.58
Log Po/w (SILICOS-IT) :	7.67
Consensus Log Po/w :	7.62

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.92
Solubility :	0.0000647 mg/ml ; 0.000000122 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.63
Solubility :	0.0000126 mg/ml ; 0.0000000236 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000392 mg/ml ; 0.000000736 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.2

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362+P364	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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