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

Mainterm	1,2-DIHYDRO-2,2,4-TRIMETHYL-6-DODECYLQUINOLINE
CAS Reg.No.(or other ID)	89-28-1
Regnum	177.2600

From www.fda.gov

2D Structure
CID	6965
IUPAC Name	6-dodecyl-2,2,4-trimethyl-1H-quinoline
InChI	InChI=1S/C24H39N/c1-5-6-7-8-9-10-11-12-13-14-15-21-16-17-23-22(18-21)20(2)19-24(3,4)25-23/h16-19,25H,5-15H2,1-4H3
InChI Key	DOFLWDGGNKBGSL-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCC1=CC2=C(C=C1)NC(C=C2C)(C)C
Molecular Formula	C24H39N
Wikipedia	1,2-dihydro-2,2,4-trimethyl-6-dodecylquinoline

From Pubchem

Property Name	Property Value
Molecular Weight	341.583
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	11
Complexity	395.0
CACTVS Substructure Key Fingerprint	A A A D c f 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 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 M A O C 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	341.308
Exact Mass	341.308
XLogP3	None
XLogP3-AA	9.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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+	0.9819
Human Intestinal Absorption	HIA+	0.9964
Caco-2 Permeability	Caco2+	0.6195
P-glycoprotein Substrate	Substrate	0.7732
P-glycoprotein Inhibitor	Inhibitor	0.8173
P-glycoprotein Inhibitor	Inhibitor	0.6304
Renal Organic Cation Transporter	Non-inhibitor	0.7165
Distribution
Subcellular localization	Plasma membrane	0.5072
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8649
CYP450 2D6 Substrate	Non-substrate	0.7153
CYP450 3A4 Substrate	Substrate	0.6076
CYP450 1A2 Inhibitor	Inhibitor	0.6750
CYP450 2C9 Inhibitor	Inhibitor	0.5807
CYP450 2D6 Inhibitor	Inhibitor	0.5783
CYP450 2C19 Inhibitor	Inhibitor	0.6847
CYP450 3A4 Inhibitor	Inhibitor	0.6119
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9114
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8789
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5297
AMES Toxicity	Non AMES toxic	0.8393
Carcinogens	Non-carcinogens	0.9203
Fish Toxicity	High FHMT	0.9876
Tetrahymena Pyriformis Toxicity	High TPT	0.9999
Honey Bee Toxicity	High HBT	0.5080
Biodegradation	Not ready biodegradable	0.9925
Acute Oral Toxicity	III	0.6653
Carcinogenicity (Three-class)	Non-required	0.6926

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.4422	LogS
Caco-2 Permeability	1.4965	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0575	LD50, mol/kg
Fish Toxicity	-0.4424	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.6678	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.