76513-69-4|2-(Trimethylsilyl)ethoxymethyl Chloride

Introduction

CAS No. :	76513-69-4	MDL No. :	MFCD00009919
Formula :	C6H15ClOSi	Boiling Point :	No data available
Linear Structure Formula :	ClCH2OCH2CH2Si(CH3)3	InChI Key :	BPXKZEMBEZGUAH-UHFFFAOYSA-N
M.W :	166.72	Pubchem ID :	2724271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.71
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.559 mg/ml ; 0.00335 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.254 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.326 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501	UN#:	2920
Hazard Statements:	H226-H314	Packing Group:	Ⅱ
GHS Pictogram:

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