TRIALLYL CYANURATE

From www.fda.gov

2D Structure
CID	7555
IUPAC Name	2,4,6-tris(prop-2-enoxy)-1,3,5-triazine
InChI	InChI=1S/C12H15N3O3/c1-4-7-16-10-13-11(17-8-5-2)15-12(14-10)18-9-6-3/h4-6H,1-3,7-9H2
InChI Key	BJELTSYBAHKXRW-UHFFFAOYSA-N
Canonical SMILES	C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C
Molecular Formula	C12H15N3O3
Wikipedia	triallyl cyanurate

From Pubchem

Property Name	Property Value
Molecular Weight	249.27
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Complexity	219.0
CACTVS Substructure Key Fingerprint	A A A D c c B z M 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 s A A A A A A A A A A A B g A A A H g A A A A A A C A C g g A I B E A Y I F A C g A C B C J A A A A A k A A I A J A A A A A A C A D A A A I Q A I A A A I A A A A I 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	66.4
Monoisotopic Mass	249.111
Exact Mass	249.111
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9928
Human Intestinal Absorption	HIA+	0.9879
Caco-2 Permeability	Caco2-	0.5398
P-glycoprotein Substrate	Non-substrate	0.7969
P-glycoprotein Inhibitor	Non-inhibitor	0.8773
P-glycoprotein Inhibitor	Non-inhibitor	0.9856
Renal Organic Cation Transporter	Non-inhibitor	0.7850
Distribution
Subcellular localization	Mitochondria	0.7798
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8174
CYP450 2D6 Substrate	Non-substrate	0.8038
CYP450 3A4 Substrate	Non-substrate	0.7303
CYP450 1A2 Inhibitor	Inhibitor	0.6753
CYP450 2C9 Inhibitor	Non-inhibitor	0.8384
CYP450 2D6 Inhibitor	Non-inhibitor	0.9050
CYP450 2C19 Inhibitor	Non-inhibitor	0.6423
CYP450 3A4 Inhibitor	Non-inhibitor	0.5200
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7143
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8498
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9819
AMES Toxicity	Non AMES toxic	0.7436
Carcinogens	Non-carcinogens	0.9118
Fish Toxicity	High FHMT	0.7184
Tetrahymena Pyriformis Toxicity	High TPT	0.9179
Honey Bee Toxicity	High HBT	0.5179
Biodegradation	Not ready biodegradable	0.9433
Acute Oral Toxicity	III	0.7810
Carcinogenicity (Three-class)	Non-required	0.4811

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5674	LogS
Caco-2 Permeability	1.5266	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5948	LD50, mol/kg
Fish Toxicity	1.5327	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2459	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	1,3,5-triazines
Intermediate Tree Nodes	Not available
Direct Parent	Alkoxy-S-triazines
Alternative Parents	Organopnictogen compounds Alkyl aryl ethers Hydrocarbon derivatives Azacyclic compounds Organonitrogen compounds Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alkoxy-s-triazine - Alkyl aryl ether - Heteroaromatic compound - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkoxy-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with an alkoxy group.