3-Chloropropyltriethoxysilane

Introduction

CAS No. :	5089-70-3	MDL No. :	MFCD00018985
Formula :	C9H21ClO3Si	Boiling Point :	-
Linear Structure Formula :	Cl(CH2)3Si(OC2H5)3	InChI Key :	KSCAZPYHLGGNPZ-UHFFFAOYSA-N
M.W :	240.80	Pubchem ID :	78771
Synonyms :		Chemical Name :	3-Chloropropyltriethoxysilane

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.3
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	2.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.862 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.273 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0918 mg/ml ; 0.000381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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