3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl acrylate

Introduction

CAS No. :	17527-29-6	MDL No. :	MFCD00042351
Formula :	C11H7F13O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPKQPPJQTZJZDB-UHFFFAOYSA-N
M.W :	418.15	Pubchem ID :	87149
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	10
Num. H-bond acceptors :	15.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.69
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	5.53
Log Po/w (WLOGP) :	10.31
Log Po/w (MLOGP) :	4.45
Log Po/w (SILICOS-IT) :	5.91
Consensus Log Po/w :	5.85

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.26
Solubility :	0.00232 mg/ml ; 0.00000554 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.000602 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.0093 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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