1,3,5-TRIETHYLHEXAHYDRO-1,3,5-TRIAZINE

Mainterm	1,3,5-TRIETHYLHEXAHYDRO-1,3,5-TRIAZINE
CAS Reg.No.(or other ID)	7779-27-3
Regnum	176.170 177.2600

From www.fda.gov

2D Structure
CID	24512
IUPAC Name	1,3,5-triethyl-1,3,5-triazinane
InChI	InChI=1S/C9H21N3/c1-4-10-7-11(5-2)9-12(6-3)8-10/h4-9H2,1-3H3
InChI Key	XYRTVIAPRQLSOW-UHFFFAOYSA-N
Canonical SMILES	CCN1CN(CN(C1)CC)CC
Molecular Formula	C9H21N3
Wikipedia	1,3,5-triethylhexahydro-S-triazine

From Pubchem

Property Name	Property Value
Molecular Weight	171.288
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	91.2
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 s A A A A A A A A A A A A A A A A H A A A A A A A A A D B A A Q D A A 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 I A A C A A A A A A A A A A A A I 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 = =
Topological Polar Surface Area	9.7
Monoisotopic Mass	171.174
Exact Mass	171.174
XLogP3	None
XLogP3-AA	1.5
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+	0.9464
Human Intestinal Absorption	HIA+	0.9384
Caco-2 Permeability	Caco2+	0.6435
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.8939
P-glycoprotein Inhibitor	Non-inhibitor	0.9476
Renal Organic Cation Transporter	Non-inhibitor	0.6165
Distribution
Subcellular localization	Lysosome	0.6059
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8911
CYP450 2D6 Substrate	Non-substrate	0.7149
CYP450 3A4 Substrate	Non-substrate	0.7307
CYP450 1A2 Inhibitor	Non-inhibitor	0.5164
CYP450 2C9 Inhibitor	Non-inhibitor	0.8247
CYP450 2D6 Inhibitor	Non-inhibitor	0.8679
CYP450 2C19 Inhibitor	Non-inhibitor	0.8631
CYP450 3A4 Inhibitor	Non-inhibitor	0.9607
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8411
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7723
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8253
AMES Toxicity	Non AMES toxic	0.5603
Carcinogens	Non-carcinogens	0.7823
Fish Toxicity	Low FHMT	0.8519
Tetrahymena Pyriformis Toxicity	High TPT	0.7612
Honey Bee Toxicity	Low HBT	0.6576
Biodegradation	Ready biodegradable	0.6270
Acute Oral Toxicity	II	0.7298
Carcinogenicity (Three-class)	Non-required	0.5890

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6761	LogS
Caco-2 Permeability	1.4504	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7381	LD50, mol/kg
Fish Toxicity	3.3323	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3472	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazinanes
Subclass	1,3,5-triazinanes
Intermediate Tree Nodes	Not available
Direct Parent	1,3,5-triazinanes
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Aminals Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	1,3,5-triazinane - Azacycle - Aminal - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.