2550-02-9 Triethoxy(propyl)silane

Introduction

CAS No. :	2550-02-9	MDL No. :	MFCD00026756
Formula :	C9H22O3Si	Boiling Point :	-
Linear Structure Formula :	(CH3CH2CH2)Si(OC2H5)3	InChI Key :	NBXZNTLFQLUFES-UHFFFAOYSA-N
M.W :	206.35	Pubchem ID :	75691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.5
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.13 mg/ml ; 0.00548 mol/l
Class :	Soluble
Log S (Ali) :	-2.88
Solubility :	0.27 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.339 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.37

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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