Trimethoxy(methyl)silane

Introduction

CAS No. :	1185-55-3	MDL No. :	MFCD00008342
Formula :	C4H12O3Si	Boiling Point :	No data available
Linear Structure Formula :	Si(OCH3)3(CH3)	InChI Key :	BFXIKLCIZHOAAZ-UHFFFAOYSA-N
M.W :	136.22	Pubchem ID :	14456
Synonyms :		Chemical Name :	Trimethoxy(methyl)silane

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	32.47
TPSA :	27.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-1.34
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.91
Solubility :	16.8 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (Ali) :	-0.83
Solubility :	20.2 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	25.7 mg/ml ; 0.189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.1

Signal Word:	Danger	Class:	3
Precautionary Statements:	P260-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P314-P337+P313-P305+P351+P338-P303+P361+P353-P332+P313-P304+P340+P312-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H316-H320-H373-H336-H225	Packing Group:	Ⅱ
GHS Pictogram:

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