N,N',N''-Tris(2-methylcyclohexyl-1,2,3-propanetricarboxamide

Mainterm	N,N',N''-Tris(2-methylcyclohexyl-1,2,3-propanetricarboxamide
CAS Reg.No.(or other ID)	160535-46-6
Regnum

From www.fda.gov

2D Structure
CID	66687139
IUPAC Name	1-N,2-N,3-N-tris(2-methylcyclohexyl)propane-1,2,3-tricarboxamide
InChI	InChI=1S/C27H47N3O3/c1-18-10-4-7-13-22(18)28-25(31)16-21(27(33)30-24-15-9-6-12-20(24)3)17-26(32)29-23-14-8-5-11-19(23)2/h18-24H,4-17H2,1-3H3,(H,28,31)(H,29,32)(H,30,33)
InChI Key	NWDVCUXGELFJOC-UHFFFAOYSA-N
Canonical SMILES	CC1CCCCC1NC(=O)CC(CC(=O)NC2CCCCC2C)C(=O)NC3CCCCC3C
Molecular Formula	C27H47N3O3
Wikipedia	tricarballylic acid tris(2-methylcyclohexylamide)

From Pubchem

Property Name	Property Value
Molecular Weight	461.691
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Complexity	629.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 M 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 Y M A A A A A A A A A A A A A A H g A Q A A A A D S j B g A Q C A A L A A A A I A A E Q E A A A A A A A A A A A A I E I A A A A A B I A g A A E A A A A F g C A A A E d g w A O A A A A A A A A A A A A A A A A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	87.3
Monoisotopic Mass	461.362
Exact Mass	461.362
XLogP3	None
XLogP3-AA	4.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
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+	0.9685
Human Intestinal Absorption	HIA+	0.9402
Caco-2 Permeability	Caco2-	0.5584
P-glycoprotein Substrate	Non-substrate	0.5097
P-glycoprotein Inhibitor	Inhibitor	0.6469
P-glycoprotein Inhibitor	Inhibitor	0.6088
Renal Organic Cation Transporter	Non-inhibitor	0.8520
Distribution
Subcellular localization	Mitochondria	0.7647
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7705
CYP450 2D6 Substrate	Non-substrate	0.8167
CYP450 3A4 Substrate	Substrate	0.5460
CYP450 1A2 Inhibitor	Non-inhibitor	0.9651
CYP450 2C9 Inhibitor	Non-inhibitor	0.7737
CYP450 2D6 Inhibitor	Non-inhibitor	0.9299
CYP450 2C19 Inhibitor	Non-inhibitor	0.6890
CYP450 3A4 Inhibitor	Non-inhibitor	0.5545
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6016
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9673
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7175
AMES Toxicity	Non AMES toxic	0.9370
Carcinogens	Non-carcinogens	0.8327
Fish Toxicity	High FHMT	0.8952
Tetrahymena Pyriformis Toxicity	High TPT	0.9932
Honey Bee Toxicity	Low HBT	0.8416
Biodegradation	Not ready biodegradable	0.9147
Acute Oral Toxicity	III	0.6537
Carcinogenicity (Three-class)	Non-required	0.6796

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6453	LogS
Caco-2 Permeability	1.2503	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9968	LD50, mol/kg
Fish Toxicity	1.2150	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3810	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty amides
Intermediate Tree Nodes	Not available
Direct Parent	N-acyl amines
Alternative Parents	Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	N-acyl-amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.