N-BETA-(N-VINYLBENZYLAMINO) ETHYL-GAMMA-AMINOPROPYLTRIMETHOXYSILANE, MONOHYDROGEN CHLORIDE

Mainterm	N-BETA-(N-VINYLBENZYLAMINO) ETHYL-GAMMA-AMINOPROPYLTRIMETHOXYSILANE, MONOHYDROGEN CHLORIDE
CAS Reg.No.(or other ID)	75088-62-9
Regnum	175.300

From www.fda.gov

2D Structure
CID	21915820
IUPAC Name	N'-benzyl-N'-ethenyl-N-(3-trimethoxysilylpropyl)ethane-1,2-diamine;hydrochloride
InChI	InChI=1S/C17H30N2O3Si.ClH/c1-5-19(16-17-10-7-6-8-11-17)14-13-18-12-9-15-23(20-2,21-3)22-4;/h5-8,10-11,18H,1,9,12-16H2,2-4H3;1H
InChI Key	UHVCSNKHFBQKBO-UHFFFAOYSA-N
Canonical SMILES	CO[Si](CCCNCCN(CC1=CC=CC=C1)C=C)(OC)OC.Cl
Molecular Formula	C17H31ClN2O3Si
Wikipedia	3-((2-(N-vinylbenzylamino)ethyl)amino)propyltrimethoxysilane hydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	374.981
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Complexity	300.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 M A g E A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H h A Q A E A A D A D B O A Z y A I P A A A C A A i B G Q A C C A A A g A g A I i I A I B I g I Y C K A k R G U I A h g k A C I i A c Q g A A O 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	43.0
Monoisotopic Mass	374.179
Exact Mass	374.179
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7731
Human Intestinal Absorption	HIA+	0.9768
Caco-2 Permeability	Caco2-	0.5310
P-glycoprotein Substrate	Substrate	0.8256
P-glycoprotein Inhibitor	Inhibitor	0.6085
P-glycoprotein Inhibitor	Non-inhibitor	0.8731
Renal Organic Cation Transporter	Non-inhibitor	0.7166
Distribution
Subcellular localization	Lysosome	0.5719
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8339
CYP450 2D6 Substrate	Non-substrate	0.7383
CYP450 3A4 Substrate	Substrate	0.5111
CYP450 1A2 Inhibitor	Non-inhibitor	0.7686
CYP450 2C9 Inhibitor	Non-inhibitor	0.7831
CYP450 2D6 Inhibitor	Non-inhibitor	0.8040
CYP450 2C19 Inhibitor	Non-inhibitor	0.7454
CYP450 3A4 Inhibitor	Non-inhibitor	0.6793
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9057
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.7942
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5743
AMES Toxicity	Non AMES toxic	0.5726
Carcinogens	Non-carcinogens	0.5410
Fish Toxicity	High FHMT	0.9745
Tetrahymena Pyriformis Toxicity	High TPT	0.9993
Honey Bee Toxicity	Low HBT	0.5208
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.5950
Carcinogenicity (Three-class)	Non-required	0.5645

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1095	LogS
Caco-2 Permeability	0.9069	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6448	LD50, mol/kg
Fish Toxicity	1.4400	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6626	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylmethylamines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylmethylamines
Alternative Parents	Hydrochlorides Aralkylamines Trialkylamines Silyl ethers Hydrocarbon derivatives Enamines Dialkylamines Organooxygen compounds Organoheterosilanes Trialkoxysilanes Organic metalloid salts Allylamines Benzylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzylamine - Phenylmethylamine - Trialkoxysilane - Aralkylamine - Alkoxysilane - Silyl ether - Tertiary aliphatic amine - Tertiary amine - Secondary aliphatic amine - Organoheterosilane - Allylamine - Enamine - Organic metalloid salt - Secondary amine - Amine - Organosilicon compound - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.