trimethylallyl isocyanurate

Mainterm	trimethylallyl isocyanurate
CAS Reg.No.(or other ID)	6291-95-8
Regnum

From www.fda.gov

2D Structure
CID	94915
IUPAC Name	1,3,5-tris(2-methylprop-2-enyl)-1,3,5-triazinane-2,4,6-trione
InChI	InChI=1S/C15H21N3O3/c1-10(2)7-16-13(19)17(8-11(3)4)15(21)18(14(16)20)9-12(5)6/h1,3,5,7-9H2,2,4,6H3
InChI Key	MPJPKEMZYOAIRN-UHFFFAOYSA-N
Canonical SMILES	CC(=C)CN1C(=O)N(C(=O)N(C1=O)CC(=C)C)CC(=C)C
Molecular Formula	C15H21N3O3
Wikipedia	trimethylallyl isocyanurate

From Pubchem

Property Name	Property Value
Molecular Weight	291.351
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	436.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 D A D B A A Q D A A M A A A C I A g B C E A C A A A A A A A A A A A A I A A C A A A A A A Q A E 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	291.158
Exact Mass	291.158
XLogP3	None
XLogP3-AA	3.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.9761
Human Intestinal Absorption	HIA+	0.9713
Caco-2 Permeability	Caco2+	0.5262
P-glycoprotein Substrate	Non-substrate	0.6066
P-glycoprotein Inhibitor	Inhibitor	0.5054
P-glycoprotein Inhibitor	Non-inhibitor	0.8861
Renal Organic Cation Transporter	Non-inhibitor	0.7812
Distribution
Subcellular localization	Mitochondria	0.7641
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8312
CYP450 2D6 Substrate	Non-substrate	0.8194
CYP450 3A4 Substrate	Non-substrate	0.5733
CYP450 1A2 Inhibitor	Non-inhibitor	0.5661
CYP450 2C9 Inhibitor	Non-inhibitor	0.6694
CYP450 2D6 Inhibitor	Non-inhibitor	0.8453
CYP450 2C19 Inhibitor	Non-inhibitor	0.7418
CYP450 3A4 Inhibitor	Inhibitor	0.5759
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6928
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6291
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9075
AMES Toxicity	Non AMES toxic	0.8247
Carcinogens	Non-carcinogens	0.8555
Fish Toxicity	High FHMT	0.9132
Tetrahymena Pyriformis Toxicity	High TPT	0.9527
Honey Bee Toxicity	Low HBT	0.6861
Biodegradation	Not ready biodegradable	0.9202
Acute Oral Toxicity	III	0.7051
Carcinogenicity (Three-class)	Non-required	0.5696

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3639	LogS
Caco-2 Permeability	1.5117	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6996	LD50, mol/kg
Fish Toxicity	1.4441	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4635	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.