Triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)silane

Introduction

CAS No. :	101947-16-4	MDL No. :	MFCD00042334
Formula :	C16H19F17O3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MLXDKRSDUJLNAB-UHFFFAOYSA-N
M.W :	610.38	Pubchem ID :	145374
Synonyms :		Chemical Name :	Triethoxy(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)silane

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	16
Num. H-bond acceptors :	20.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.32
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) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.19
Log Po/w (XLOGP3) :	7.93
Log Po/w (WLOGP) :	14.58
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	6.79
Consensus Log Po/w :	7.81

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.56
Solubility :	0.0000166 mg/ml ; 0.0000000273 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.36
Solubility :	0.00000265 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000375 mg/ml ; 0.0000000614 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.95

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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