1,2-DIHYDRO-2,2,4-TRIMETHYL-6-PHENYLQUINOLINE

Mainterm	1,2-DIHYDRO-2,2,4-TRIMETHYL-6-PHENYLQUINOLINE
CAS Reg.No.(or other ID)	3562-69-4
Regnum	177.2600

From www.fda.gov

2D Structure
CID	77098
IUPAC Name	2,2,4-trimethyl-6-phenyl-1H-quinoline
InChI	InChI=1S/C18H19N/c1-13-12-18(2,3)19-17-10-9-15(11-16(13)17)14-7-5-4-6-8-14/h4-12,19H,1-3H3
InChI Key	XKBGEVHKVFIMLY-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(NC2=C1C=C(C=C2)C3=CC=CC=C3)(C)C
Molecular Formula	C18H19N
Wikipedia	1,2-dihydro-2,2,4-trimethyl-6-phenylquinoline

From Pubchem

Property Name	Property Value
Molecular Weight	249.357
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	349.0
CACTVS Substructure Key Fingerprint	A A A D c e B 6 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 Y I A A A A A A A A C B Q 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 M A O i A A C A A A C A A A Q A A Q A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	12.0
Monoisotopic Mass	249.152
Exact Mass	249.152
XLogP3	None
XLogP3-AA	4.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
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+	0.9231
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6904
P-glycoprotein Substrate	Substrate	0.5766
P-glycoprotein Inhibitor	Inhibitor	0.6370
P-glycoprotein Inhibitor	Non-inhibitor	0.7029
Renal Organic Cation Transporter	Non-inhibitor	0.8365
Distribution
Subcellular localization	Mitochondria	0.4868
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8425
CYP450 2D6 Substrate	Non-substrate	0.7818
CYP450 3A4 Substrate	Substrate	0.6019
CYP450 1A2 Inhibitor	Inhibitor	0.7503
CYP450 2C9 Inhibitor	Inhibitor	0.8085
CYP450 2D6 Inhibitor	Inhibitor	0.7460
CYP450 2C19 Inhibitor	Inhibitor	0.8677
CYP450 3A4 Inhibitor	Inhibitor	0.8343
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9546
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9794
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6840
AMES Toxicity	Non AMES toxic	0.8895
Carcinogens	Non-carcinogens	0.8552
Fish Toxicity	High FHMT	0.9089
Tetrahymena Pyriformis Toxicity	High TPT	0.9832
Honey Bee Toxicity	High HBT	0.5446
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.7851
Carcinogenicity (Three-class)	Non-required	0.6390

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0668	LogS
Caco-2 Permeability	2.0071	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9535	LD50, mol/kg
Fish Toxicity	-0.0166	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2530	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives
Subclass	Phenylquinolines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylquinolines
Alternative Parents	Organopnictogen compounds Benzene and substituted derivatives Hydroquinolones Hydroquinolines Hydrocarbon derivatives Secondary alkylarylamines Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylquinoline - Dihydroquinolone - Dihydroquinoline - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - 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 phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.