3-(TRIMETHOXYSILYL)PROPYLAMINE

Mainterm	3-(TRIMETHOXYSILYL)PROPYLAMINE
CAS Reg.No.(or other ID)	13822-56-5
Regnum	175.105

From www.fda.gov

2D Structure
CID	83756
IUPAC Name	3-trimethoxysilylpropan-1-amine
InChI	InChI=1S/C6H17NO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-7H2,1-3H3
InChI Key	SJECZPVISLOESU-UHFFFAOYSA-N
Canonical SMILES	CO[Si](CCCN)(OC)OC
Molecular Formula	C6H17NO3Si
Wikipedia	3-(trimethoxysilyl)propylamine

From Pubchem

Property Name	Property Value
Molecular Weight	179.291
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	89.6
CACTVS Substructure Key Fingerprint	A A A D c e B i 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 B I 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	179.098
Exact Mass	179.098
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9427
Human Intestinal Absorption	HIA+	0.9782
Caco-2 Permeability	Caco2+	0.5124
P-glycoprotein Substrate	Non-substrate	0.6455
P-glycoprotein Inhibitor	Non-inhibitor	0.7908
P-glycoprotein Inhibitor	Non-inhibitor	0.9782
Renal Organic Cation Transporter	Non-inhibitor	0.8047
Distribution
Subcellular localization	Lysosome	0.7342
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8990
CYP450 2D6 Substrate	Non-substrate	0.7180
CYP450 3A4 Substrate	Non-substrate	0.5675
CYP450 1A2 Inhibitor	Non-inhibitor	0.7987
CYP450 2C9 Inhibitor	Non-inhibitor	0.8926
CYP450 2D6 Inhibitor	Non-inhibitor	0.9127
CYP450 2C19 Inhibitor	Non-inhibitor	0.8765
CYP450 3A4 Inhibitor	Non-inhibitor	0.8867
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9673
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6977
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7725
AMES Toxicity	Non AMES toxic	0.6721
Carcinogens	Carcinogens	0.5264
Fish Toxicity	Low FHMT	0.9513
Tetrahymena Pyriformis Toxicity	High TPT	0.5082
Honey Bee Toxicity	High HBT	0.7047
Biodegradation	Not ready biodegradable	0.8887
Acute Oral Toxicity	III	0.5637
Carcinogenicity (Three-class)	Non-required	0.5863

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0794	LogS
Caco-2 Permeability	0.6662	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2144	LD50, mol/kg
Fish Toxicity	2.2775	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5504	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).