triallyl isocyanurate

From www.fda.gov

2D Structure
CID	13931
IUPAC Name	1,3,5-tris(prop-2-enyl)-1,3,5-triazinane-2,4,6-trione
InChI	InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2
InChI Key	KOMNUTZXSVSERR-UHFFFAOYSA-N
Canonical SMILES	C=CCN1C(=O)N(C(=O)N(C1=O)CC=C)CC=C
Molecular Formula	C12H15N3O3
Wikipedia	triallyl isocyanurate

From Pubchem

Property Name	Property Value
Molecular Weight	249.27
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	331.0
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 A A A A A H g A A A A A A C A D B A A Q B A A M A A A C I A C B C E A C A A A A A A A A I A A A I A A C A A A A A A Q A A A A A I B y 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 A A = =
Topological Polar Surface Area	60.9
Monoisotopic Mass	249.111
Exact Mass	249.111
XLogP3	None
XLogP3-AA	1.3
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+	0.9920
Human Intestinal Absorption	HIA+	0.9590
Caco-2 Permeability	Caco2+	0.5199
P-glycoprotein Substrate	Non-substrate	0.7544
P-glycoprotein Inhibitor	Non-inhibitor	0.7565
P-glycoprotein Inhibitor	Non-inhibitor	0.9374
Renal Organic Cation Transporter	Non-inhibitor	0.6929
Distribution
Subcellular localization	Mitochondria	0.7654
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8135
CYP450 2D6 Substrate	Non-substrate	0.8255
CYP450 3A4 Substrate	Non-substrate	0.7307
CYP450 1A2 Inhibitor	Non-inhibitor	0.7451
CYP450 2C9 Inhibitor	Non-inhibitor	0.8228
CYP450 2D6 Inhibitor	Non-inhibitor	0.7961
CYP450 2C19 Inhibitor	Non-inhibitor	0.8344
CYP450 3A4 Inhibitor	Inhibitor	0.7915
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7808
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6939
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9305
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.9079
Fish Toxicity	High FHMT	0.9075
Tetrahymena Pyriformis Toxicity	High TPT	0.9218
Honey Bee Toxicity	Low HBT	0.7919
Biodegradation	Not ready biodegradable	0.9618
Acute Oral Toxicity	III	0.7805
Carcinogenicity (Three-class)	Non-required	0.5485

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9776	LogS
Caco-2 Permeability	1.3695	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4285	LD50, mol/kg
Fish Toxicity	1.7142	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3995	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	Triazinones
Intermediate Tree Nodes	Not available
Direct Parent	Triazinones
Alternative Parents	Organopnictogen compounds Ureas Organonitrogen compounds Hydrocarbon derivatives 1,3,5-triazines Organic oxides Organooxygen compounds Heteroaromatic compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Triazinone - 1,3,5-triazine - Heteroaromatic compound - Urea - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as triazinones. These are compounds containing a triazine ring which bears a ketone group a carbon atom.