TRICHLOROMELAMINE

From www.fda.gov

2D Structure
CID	24322
IUPAC Name	2-N,4-N,6-N-trichloro-1,3,5-triazine-2,4,6-triamine
InChI	InChI=1S/C3H3Cl3N6/c4-10-1-7-2(11-5)9-3(8-1)12-6/h(H3,7,8,9,10,11,12)
InChI Key	KEPNSIARSTUPGS-UHFFFAOYSA-N
Canonical SMILES	C1(=NC(=NC(=N1)NCl)NCl)NCl
Molecular Formula	C3H3Cl3N6
Wikipedia	chloromelamine

From Pubchem

Property Name	Property Value
Molecular Weight	229.449
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	99.4
CACTVS Substructure Key Fingerprint	A A A D c Q B D g A A G 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 B A A Q I A A A A A A A A A A B E A Z I E A A g A A A A J A A A A A k A A I A B A A A A A A C A C A A A A A A 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 A A A A A = =
Topological Polar Surface Area	74.8
Monoisotopic Mass	227.948
Exact Mass	227.948
XLogP3	None
XLogP3-AA	1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9217
Human Intestinal Absorption	HIA+	0.9815
Caco-2 Permeability	Caco2+	0.6618
P-glycoprotein Substrate	Non-substrate	0.8532
P-glycoprotein Inhibitor	Non-inhibitor	0.9574
P-glycoprotein Inhibitor	Non-inhibitor	0.9773
Renal Organic Cation Transporter	Non-inhibitor	0.8607
Distribution
Subcellular localization	Mitochondria	0.5524
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8277
CYP450 2D6 Substrate	Non-substrate	0.8500
CYP450 3A4 Substrate	Non-substrate	0.7396
CYP450 1A2 Inhibitor	Non-inhibitor	0.5485
CYP450 2C9 Inhibitor	Non-inhibitor	0.9133
CYP450 2D6 Inhibitor	Non-inhibitor	0.8949
CYP450 2C19 Inhibitor	Non-inhibitor	0.8396
CYP450 3A4 Inhibitor	Non-inhibitor	0.8160
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8250
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7751
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9199
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.8196
Fish Toxicity	Low FHMT	0.8175
Tetrahymena Pyriformis Toxicity	High TPT	0.8737
Honey Bee Toxicity	Low HBT	0.7961
Biodegradation	Not ready biodegradable	0.9866
Acute Oral Toxicity	III	0.5866
Carcinogenicity (Three-class)	Non-required	0.5183

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0074	LogS
Caco-2 Permeability	1.5302	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9793	LD50, mol/kg
Fish Toxicity	1.8059	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1485	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	Aminotriazines
Intermediate Tree Nodes	Not available
Direct Parent	Aminotriazines
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives 1,3,5-triazines Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Amino-1,3,5-triazine - 1,3,5-triazine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aminotriazines. These are organic compounds containing an amino group attached to a triazine ring.