TRIGLYCIDYL ISOCYANURATE

From www.fda.gov

2D Structure
CID	17142
IUPAC Name	1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
InChI	InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2
InChI Key	OUPZKGBUJRBPGC-UHFFFAOYSA-N
Canonical SMILES	C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4
Molecular Formula	C12H15N3O6
Wikipedia	Triglycidyl isocyanurate

From Pubchem

Property Name	Property Value
Molecular Weight	297.267
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Complexity	416.0
CACTVS Substructure Key Fingerprint	A A A D c c B z O A A A A A A A A A A A A A A A E i Q 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 B T h g A Y B A A M A B A A I A A A A E A A A A A A A A A A A A A A I A A C C A A A A A A A F A A A K B y I Q 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	98.5
Monoisotopic Mass	297.096
Exact Mass	297.096
XLogP3	None
XLogP3-AA	-1.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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+	0.9542
Human Intestinal Absorption	HIA+	0.9525
Caco-2 Permeability	Caco2-	0.5791
P-glycoprotein Substrate	Non-substrate	0.7270
P-glycoprotein Inhibitor	Non-inhibitor	0.8189
P-glycoprotein Inhibitor	Non-inhibitor	0.9348
Renal Organic Cation Transporter	Non-inhibitor	0.7888
Distribution
Subcellular localization	Mitochondria	0.7308
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8152
CYP450 2D6 Substrate	Non-substrate	0.8443
CYP450 3A4 Substrate	Non-substrate	0.6509
CYP450 1A2 Inhibitor	Non-inhibitor	0.7898
CYP450 2C9 Inhibitor	Non-inhibitor	0.6769
CYP450 2D6 Inhibitor	Non-inhibitor	0.9162
CYP450 2C19 Inhibitor	Non-inhibitor	0.6649
CYP450 3A4 Inhibitor	Non-inhibitor	0.8310
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8210
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6811
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9158
AMES Toxicity	AMES toxic	0.9107
Carcinogens	Non-carcinogens	0.8957
Fish Toxicity	High FHMT	0.5155
Tetrahymena Pyriformis Toxicity	High TPT	0.7479
Honey Bee Toxicity	Low HBT	0.8099
Biodegradation	Not ready biodegradable	0.9134
Acute Oral Toxicity	II	0.7366
Carcinogenicity (Three-class)	Non-required	0.5272

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2153	LogS
Caco-2 Permeability	1.2244	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.1678	LD50, mol/kg
Fish Toxicity	1.6885	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1831	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 Heteroaromatic compounds Oxacyclic compounds Epoxides Azacyclic compounds Dialkyl ethers
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Triazinone - 1,3,5-triazine - Heteroaromatic compound - Urea - Dialkyl ether - Oxirane - Ether - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen 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.