(TRIMETHOXYSILYLPROPYL)ETHYLENEDIAMINE

Mainterm	(TRIMETHOXYSILYLPROPYL)ETHYLENEDIAMINE
CAS Reg.No.(or other ID)	1760-24-3
Regnum	175.105 175.300

From www.fda.gov

2D Structure
CID	15659
IUPAC Name	N'-(3-trimethoxysilylpropyl)ethane-1,2-diamine
InChI	InChI=1S/C8H22N2O3Si/c1-11-14(12-2,13-3)8-4-6-10-7-5-9/h10H,4-9H2,1-3H3
InChI Key	PHQOGHDTIVQXHL-UHFFFAOYSA-N
Canonical SMILES	CO[Si](CCCNCCN)(OC)OC
Molecular Formula	C8H22N2O3Si
Wikipedia	(trimethoxysilylpropyl)ethylenediamine

From Pubchem

Property Name	Property Value
Molecular Weight	222.36
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Complexity	126.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A Q A A A A A A U A A A A E A C 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	65.7
Monoisotopic Mass	222.14
Exact Mass	222.14
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+	0.7364
Human Intestinal Absorption	HIA+	0.8246
Caco-2 Permeability	Caco2-	0.5743
P-glycoprotein Substrate	Substrate	0.7561
P-glycoprotein Inhibitor	Non-inhibitor	0.7423
P-glycoprotein Inhibitor	Non-inhibitor	0.9826
Renal Organic Cation Transporter	Non-inhibitor	0.8505
Distribution
Subcellular localization	Lysosome	0.7023
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9208
CYP450 2D6 Substrate	Non-substrate	0.7349
CYP450 3A4 Substrate	Non-substrate	0.6029
CYP450 1A2 Inhibitor	Non-inhibitor	0.8494
CYP450 2C9 Inhibitor	Non-inhibitor	0.8320
CYP450 2D6 Inhibitor	Non-inhibitor	0.9104
CYP450 2C19 Inhibitor	Non-inhibitor	0.8485
CYP450 3A4 Inhibitor	Non-inhibitor	0.9521
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9904
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5000
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6431
AMES Toxicity	Non AMES toxic	0.6410
Carcinogens	Non-carcinogens	0.5443
Fish Toxicity	Low FHMT	0.6187
Tetrahymena Pyriformis Toxicity	High TPT	0.9329
Honey Bee Toxicity	High HBT	0.5260
Biodegradation	Not ready biodegradable	0.9823
Acute Oral Toxicity	III	0.6304
Carcinogenicity (Three-class)	Non-required	0.6032

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7584	LogS
Caco-2 Permeability	0.2452	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3343	LD50, mol/kg
Fish Toxicity	2.1472	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0701	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 Dialkylamines Organooxygen compounds Organoheterosilanes Organic metalloid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Trialkoxysilane - Silyl ether - Secondary aliphatic amine - Secondary amine - Organoheterosilane - Organic metalloid salt - Amine - Organic salt - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - 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).