3-Mercaptopropyltriethoxysilane

Introduction

CAS No. :	14814-09-6	MDL No. :	MFCD00053924
Formula :	C9H22O3SSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCQBZYNUSLHVJC-UHFFFAOYSA-N
M.W :	238.42	Pubchem ID :	84658
Synonyms :

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 :	64.43
TPSA :	66.49 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.38 mg/ml ; 0.0058 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.087 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.91
Solubility :	0.291 mg/ml ; 0.00122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.24

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P273-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	3334
Hazard Statements:	H302-H315-H319-H335-H413-H372	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine