POLY(1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLINE)--PROHIBITED

Mainterm	POLY(1,2-DIHYDRO-2,2,4-TRIMETHYLQUINOLINE)--PROHIBITED
CAS Reg.No.(or other ID)	26780-96-1
Regnum	189.220

From www.fda.gov

2D Structure
CID	8981
IUPAC Name	2,2,4-trimethyl-1H-quinoline
InChI	InChI=1S/C12H15N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-8,13H,1-3H3
InChI Key	ZNRLMGFXSPUZNR-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(NC2=CC=CC=C12)(C)C
Molecular Formula	C12H15N
Wikipedia	1,2-dihydro-2,2,4-trimethylquinoline

From Pubchem

Property Name	Property Value
Molecular Weight	173.259
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	227.0
CACTVS Substructure Key Fingerprint	A A A D c c B y 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 w Q A A A A A A A A A C B A A A A H A A Q A A A A D I i B G A A y w I L A A A C A A i R C Q A C C A A A h A g A I i A A A Z I g I I C L A k Z G E I A h g k A D I y A c Q g I A O A A A A A A A C 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	12.0
Monoisotopic Mass	173.12
Exact Mass	173.12
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9399
Human Intestinal Absorption	HIA+	0.9945
Caco-2 Permeability	Caco2+	0.7044
P-glycoprotein Substrate	Substrate	0.5920
P-glycoprotein Inhibitor	Inhibitor	0.5844
P-glycoprotein Inhibitor	Non-inhibitor	0.8753
Renal Organic Cation Transporter	Non-inhibitor	0.8060
Distribution
Subcellular localization	Lysosome	0.5395
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8453
CYP450 2D6 Substrate	Non-substrate	0.7548
CYP450 3A4 Substrate	Substrate	0.5854
CYP450 1A2 Inhibitor	Inhibitor	0.7524
CYP450 2C9 Inhibitor	Inhibitor	0.7629
CYP450 2D6 Inhibitor	Inhibitor	0.8380
CYP450 2C19 Inhibitor	Inhibitor	0.8509
CYP450 3A4 Inhibitor	Inhibitor	0.7959
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9267
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9658
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7539
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.8854
Fish Toxicity	High FHMT	0.7682
Tetrahymena Pyriformis Toxicity	High TPT	0.9754
Honey Bee Toxicity	High HBT	0.5749
Biodegradation	Not ready biodegradable	0.9958
Acute Oral Toxicity	III	0.8336
Carcinogenicity (Three-class)	Non-required	0.6694

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8683	LogS
Caco-2 Permeability	2.0167	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9690	LD50, mol/kg
Fish Toxicity	0.1299	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2065	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Quinolones and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Hydroquinolones
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Hydroquinolines Benzenoids Secondary alkylarylamines Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Dihydroquinolone - Dihydroquinoline - Secondary aliphatic/aromatic amine - Benzenoid - Azacycle - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.