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

Mainterm	BIS(METHOXYMETHYL)TETRAKIS((OCTADECYLOXY)METHYL)MELAMINE
CAS Reg.No.(or other ID)	38413-82-0
Regnum	176.170

From www.fda.gov

2D Structure
CID	121232749
IUPAC Name	[[4-[bis(octadecoxymethyl)amino]-6-[hydroxymethyl(octadecoxymethyl)amino]-1,3,5-triazin-2-yl]-(octadecoxymethyl)amino]methanol
InChI	InChI=1S/C81H162N6O6/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-90-75-85(73-88)79-82-80(86(74-89)76-91-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)84-81(83-79)87(77-92-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-93-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h88-89H,5-78H2,1-4H3
InChI Key	GHGLYLCQKUJJNV-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCOCN(CO)C1=NC(=NC(=N1)N(COCCCCCCCCCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)N(CO)COCCCCCCCCCCCCCCCCCC
Molecular Formula	C81H162N6O6

From Pubchem

Property Name	Property Value
Molecular Weight	1316.223
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	81
Complexity	1280.0
CACTVS Substructure Key Fingerprint	A A A D c f B / u 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 A C A A A C A C g g A Y D E A c I F g A g A A A A J A A A A A k A A I A B A A A I A A C A G A I A A A A I A A A M A A A A A A G A w K 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	126.0
Monoisotopic Mass	1315.256
Exact Mass	1315.256
XLogP3	None
XLogP3-AA	35.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	93
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+	0.7788
Human Intestinal Absorption	HIA+	0.9339
Caco-2 Permeability	Caco2-	0.5799
P-glycoprotein Substrate	Substrate	0.5529
P-glycoprotein Inhibitor	Non-inhibitor	0.7583
P-glycoprotein Inhibitor	Non-inhibitor	0.9351
Renal Organic Cation Transporter	Non-inhibitor	0.8314
Distribution
Subcellular localization	Mitochondria	0.4665
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9103
CYP450 2D6 Substrate	Non-substrate	0.8224
CYP450 3A4 Substrate	Non-substrate	0.6073
CYP450 1A2 Inhibitor	Non-inhibitor	0.7881
CYP450 2C9 Inhibitor	Non-inhibitor	0.7858
CYP450 2D6 Inhibitor	Non-inhibitor	0.8691
CYP450 2C19 Inhibitor	Non-inhibitor	0.7894
CYP450 3A4 Inhibitor	Non-inhibitor	0.8793
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9357
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7340
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7695
AMES Toxicity	Non AMES toxic	0.6114
Carcinogens	Non-carcinogens	0.8358
Fish Toxicity	Low FHMT	0.8053
Tetrahymena Pyriformis Toxicity	High TPT	0.9794
Honey Bee Toxicity	Low HBT	0.7610
Biodegradation	Not ready biodegradable	0.9772
Acute Oral Toxicity	III	0.7150
Carcinogenicity (Three-class)	Non-required	0.5182

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2322	LogS
Caco-2 Permeability	0.9125	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3283	LD50, mol/kg
Fish Toxicity	1.8567	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4580	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Tertiary amines - Tertiary alkylarylamines
Direct Parent	Dialkylarylamines
Alternative Parents	Organopnictogen compounds Alkanolamines Hydrocarbon derivatives Organooxygen compounds 1,3,5-triazines Heteroaromatic compounds N-aliphatic s-triazines Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Dialkylarylamine - N-aliphatic s-triazine - Amino-1,3,5-triazine - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.