Triethoxy(octyl)silane

Introduction

CAS No. :	2943-75-1	MDL No. :	MFCD00039883
Formula :	C14H32O3Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSRJTTSHWYDFIU-UHFFFAOYSA-N
M.W :	276.49	Pubchem ID :	76262
Synonyms :	Triethoxycaprylylsilane;Oleth-30	Chemical Name :	Triethoxy(octyl)silane

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.53
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.62
Log Po/w (XLOGP3) :	5.36
Log Po/w (WLOGP) :	4.4
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0234 mg/ml ; 0.0000845 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.000558 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00437 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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