2,4,6-TRIS((DIMETHYLAMINO)METHYL)PHENYL TRISTEARATE

Mainterm	2,4,6-TRIS((DIMETHYLAMINO)METHYL)PHENYL TRISTEARATE
CAS Reg.No.(or other ID)	64426-45-5
Regnum	175.300

From www.fda.gov

2D Structure
CID	116622
IUPAC Name	octadecanoic acid;2,4,6-tris[(dimethylamino)methyl]phenol
InChI	InChI=1S/3C18H36O2.C15H27N3O/c31-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h32-17H2,1H3,(H,19,20);7-8,19H,9-11H2,1-6H3
InChI Key	OGSBMEJBNLIKFH-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CN(C)CC1=CC(=C(C(=C1)CN(C)C)O)CN(C)C
Molecular Formula	C69H135N3O7
Wikipedia	stearate2,4,6-tris(dimethylaminomethyl)phenol

From Pubchem

Property Name	Property Value
Molecular Weight	1118.853
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	54
Complexity	437.0
CACTVS Substructure Key Fingerprint	A A A D c f B / O 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 w A A A A A A A A A A A B A A A A H g A A C A A A D A T B m A Q y D o M A A g C I A i D S C A C C A A A g I A A A i A E M D I g I J j K C k R O E c A h m w B E I m A e Y 2 O K O I A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	142.0
Monoisotopic Mass	1118.03
Exact Mass	1118.03
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	79
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	4

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB-	0.8968
Human Intestinal Absorption	HIA+	0.6826
Caco-2 Permeability	Caco2+	0.5662
P-glycoprotein Substrate	Substrate	0.7923
P-glycoprotein Inhibitor	Non-inhibitor	0.8401
P-glycoprotein Inhibitor	Non-inhibitor	0.6603
Renal Organic Cation Transporter	Non-inhibitor	0.8376
Distribution
Subcellular localization	Mitochondria	0.9257
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8269
CYP450 2D6 Substrate	Non-substrate	0.7185
CYP450 3A4 Substrate	Substrate	0.5411
CYP450 1A2 Inhibitor	Non-inhibitor	0.8643
CYP450 2C9 Inhibitor	Non-inhibitor	0.8943
CYP450 2D6 Inhibitor	Non-inhibitor	0.8776
CYP450 2C19 Inhibitor	Non-inhibitor	0.9190
CYP450 3A4 Inhibitor	Non-inhibitor	0.7249
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9853
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7782
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5343
AMES Toxicity	Non AMES toxic	0.8088
Carcinogens	Non-carcinogens	0.8470
Fish Toxicity	High FHMT	0.9935
Tetrahymena Pyriformis Toxicity	High TPT	0.9831
Honey Bee Toxicity	Low HBT	0.6681
Biodegradation	Not ready biodegradable	0.8770
Acute Oral Toxicity	III	0.6481
Carcinogenicity (Three-class)	Non-required	0.6836

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5511	LogS
Caco-2 Permeability	0.8144	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4567	LD50, mol/kg
Fish Toxicity	1.3302	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4363	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Organopnictogen compounds Aralkylamines Trialkylamines Phenylmethylamines Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Straight chain fatty acids Organic oxides Phenols Carbonyl compounds Benzylamines
Molecular Framework	Not available
Substituents	Long-chain fatty acid - Benzylamine - Phenylmethylamine - Phenol - Aralkylamine - Monocyclic benzene moiety - Straight chain fatty acid - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.