(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)trimethoxysilane

Introduction

CAS No. :	83048-65-1	MDL No. :	MFCD07368748
Formula :	C13H13F17O3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HJIMAFKWSKZMBK-UHFFFAOYSA-N
M.W :	568.30	Pubchem ID :	2782918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	20.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.9
TPSA :	27.69 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) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.51
Log Po/w (XLOGP3) :	6.83
Log Po/w (WLOGP) :	13.41
Log Po/w (MLOGP) :	3.92
Log Po/w (SILICOS-IT) :	5.63
Consensus Log Po/w :	6.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.81
Solubility :	0.0000884 mg/ml ; 0.000000155 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.22
Solubility :	0.0000342 mg/ml ; 0.0000000602 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000503 mg/ml ; 0.000000885 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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