3-(TRIETHOXYSILYL)PROPYLAMINE

Mainterm	3-(TRIETHOXYSILYL)PROPYLAMINE
CAS Reg.No.(or other ID)	919-30-2
Regnum	175.105 177.2355

From www.fda.gov

2D Structure
CID	13521
IUPAC Name	3-triethoxysilylpropan-1-amine
InChI	InChI=1S/C9H23NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-10H2,1-3H3
InChI Key	WYTZZXDRDKSJID-UHFFFAOYSA-N
Canonical SMILES	CCO[Si](CCCN)(OCC)OCC
Molecular Formula	C9H23NO3Si
Wikipedia	3-(triethoxysilyl)propylamine

From Pubchem

Property Name	Property Value
Molecular Weight	221.372
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Complexity	118.0
CACTVS Substructure Key Fingerprint	A A A D c e B y M A g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H h A Q A E A A C A D h o A Z C A A B A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	53.7
Monoisotopic Mass	221.145
Exact Mass	221.145
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8777
Human Intestinal Absorption	HIA+	0.9942
Caco-2 Permeability	Caco2-	0.5152
P-glycoprotein Substrate	Non-substrate	0.6403
P-glycoprotein Inhibitor	Non-inhibitor	0.6437
P-glycoprotein Inhibitor	Non-inhibitor	0.9413
Renal Organic Cation Transporter	Non-inhibitor	0.8610
Distribution
Subcellular localization	Lysosome	0.7241
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9258
CYP450 2D6 Substrate	Non-substrate	0.7500
CYP450 3A4 Substrate	Non-substrate	0.6258
CYP450 1A2 Inhibitor	Non-inhibitor	0.7142
CYP450 2C9 Inhibitor	Non-inhibitor	0.8494
CYP450 2D6 Inhibitor	Non-inhibitor	0.8802
CYP450 2C19 Inhibitor	Non-inhibitor	0.8561
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8794
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5666
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6118
AMES Toxicity	Non AMES toxic	0.7491
Carcinogens	Carcinogens	0.6311
Fish Toxicity	Low FHMT	0.8371
Tetrahymena Pyriformis Toxicity	High TPT	0.8562
Honey Bee Toxicity	High HBT	0.6812
Biodegradation	Not ready biodegradable	0.8668
Acute Oral Toxicity	III	0.6120
Carcinogenicity (Three-class)	Non-required	0.5767

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8607	LogS
Caco-2 Permeability	0.6233	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3433	LD50, mol/kg
Fish Toxicity	2.3142	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4295	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organometallic compounds
Class	Organometalloid compounds
Subclass	Organosilicon compounds
Intermediate Tree Nodes	Alkoxysilanes
Direct Parent	Trialkoxysilanes
Alternative Parents	Organopnictogen compounds Silyl ethers Monoalkylamines Hydrocarbon derivatives Organooxygen compounds Organoheterosilanes Organic metalloid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Trialkoxysilane - Silyl ether - Organoheterosilane - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).