Trimethoxy(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)silane

Introduction

CAS No. :	85857-16-5	MDL No. :	MFCD00153261
Formula :	C11H13F13O3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BVQYIDJXNYHKRK-UHFFFAOYSA-N
M.W :	468.28	Pubchem ID :	2776334
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	11
Num. H-bond acceptors :	16.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.0
TPSA :	27.69 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) :	-5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.99
Log Po/w (XLOGP3) :	5.48
Log Po/w (WLOGP) :	10.46
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	5.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.47
Solubility :	0.00159 mg/ml ; 0.00000339 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.82
Solubility :	0.00071 mg/ml ; 0.00000152 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00518 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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