BIS(METHOXYMETHYL)TETRAKIS((OCTADECYLOXY)METHYL)MELAMINE RESIN

Mainterm	BIS(METHOXYMETHYL)TETRAKIS((OCTADECYLOXY)METHYL)MELAMINE RESIN
CAS Reg.No.(or other ID)	68412-27-1
Regnum	176.170

From www.fda.gov

2D Structure
CID	3017855
IUPAC Name	[(4,6-diamino-1,3,5-triazin-2-yl)-(methoxymethyl)amino]methyl octadecanoate
InChI	InChI=1S/C24H46N6O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(31)33-20-30(19-32-2)24-28-22(25)27-23(26)29-24/h3-20H2,1-2H3,(H4,25,26,27,28,29)
InChI Key	GAWLTCRJXFGUKM-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCN(COC)C1=NC(=NC(=N1)N)N
Molecular Formula	C24H46N6O3

From Pubchem

Property Name	Property Value
Molecular Weight	466.671
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	22
Complexity	462.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 s 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 Q A A A A C A C A g A Y D G A d I F A A o A A C Q L A A A A A k A A I A B A A E I A A C A C B I A A A A I A A A M A A A A A A G I y K C 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	130.0
Monoisotopic Mass	466.363
Exact Mass	466.363
XLogP3	None
XLogP3-AA	8.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
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+	0.8982
Human Intestinal Absorption	HIA+	0.9357
Caco-2 Permeability	Caco2-	0.5795
P-glycoprotein Substrate	Substrate	0.5694
P-glycoprotein Inhibitor	Non-inhibitor	0.8528
P-glycoprotein Inhibitor	Non-inhibitor	0.9755
Renal Organic Cation Transporter	Non-inhibitor	0.7900
Distribution
Subcellular localization	Lysosome	0.4732
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9381
CYP450 2D6 Substrate	Non-substrate	0.8396
CYP450 3A4 Substrate	Non-substrate	0.6175
CYP450 1A2 Inhibitor	Non-inhibitor	0.6680
CYP450 2C9 Inhibitor	Non-inhibitor	0.7655
CYP450 2D6 Inhibitor	Non-inhibitor	0.8256
CYP450 2C19 Inhibitor	Non-inhibitor	0.7392
CYP450 3A4 Inhibitor	Non-inhibitor	0.9357
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9131
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8954
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6713
AMES Toxicity	Non AMES toxic	0.6459
Carcinogens	Non-carcinogens	0.8816
Fish Toxicity	Low FHMT	0.7936
Tetrahymena Pyriformis Toxicity	High TPT	0.9325
Honey Bee Toxicity	Low HBT	0.8137
Biodegradation	Not ready biodegradable	0.9690
Acute Oral Toxicity	III	0.6652
Carcinogenicity (Three-class)	Non-required	0.5406

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9968	LogS
Caco-2 Permeability	0.7279	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4381	LD50, mol/kg
Fish Toxicity	1.6701	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4153	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	Aminotriazines
Intermediate Tree Nodes	Not available
Direct Parent	1,3,5-triazine-2,4-diamines
Alternative Parents	Carboxylic acid esters Organic oxides Fatty acid esters Hydrocarbon derivatives Dialkylarylamines 1,3,5-triazines Monocarboxylic acids and derivatives Amino acids and derivatives Heteroaromatic compounds Primary amines N-aliphatic s-triazines Carbonyl compounds Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,4-diamine-s-triazine - Dialkylarylamine - Fatty acid ester - N-aliphatic s-triazine - Fatty acyl - 1,3,5-triazine - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.