Trimethoxy(phenyl)silane

Introduction

CAS No. :	2996-92-1	MDL No. :	MFCD00025689
Formula :	C9H14O3Si	Boiling Point :	-
Linear Structure Formula :	Si(OCH3)3(C6H5)	InChI Key :	ZNOCGWVLWPVKAO-UHFFFAOYSA-N
M.W :	198.29	Pubchem ID :	18137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.68
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.823 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.35 mg/ml ; 0.00681 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.256 mg/ml ; 0.00129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P260-P280-P303+P361+P353-P305+P351+P338-P370+P378	UN#:	1993
Hazard Statements:	H226-H302-H373	Packing Group:	Ⅲ
GHS Pictogram:

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