Alpha-methylstyrene dimer (2,4-Diphenyl-4-methyl-1-pentene; Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediylbis-;

Mainterm	Alpha-methylstyrene dimer (2,4-Diphenyl-4-methyl-1-pentene; Benzene, 1,1'-(1,1-dimethyl-3-methylene-1,3-propanediylbis-;
CAS Reg.No.(or other ID)	6362-80-7
Regnum

From www.fda.gov

2D Structure
CID	80715
IUPAC Name	(2-methyl-4-phenylpent-4-en-2-yl)benzene
InChI	InChI=1S/C18H20/c1-15(16-10-6-4-7-11-16)14-18(2,3)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3
InChI Key	ZOKCNEIWFQCSCM-UHFFFAOYSA-N
Canonical SMILES	CC(C)(CC(=C)C1=CC=CC=C1)C2=CC=CC=C2
Molecular Formula	C18H20
Wikipedia	4-methyl-2,4-diphenyl-1-pentene

From Pubchem

Property Name	Property Value
Molecular Weight	236.358
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	4
Complexity	262.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 A A A A A A A A A A B Q A A A G A A A A A A A D g C A G A A y A I A A A A C A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A c A g M A P g 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	0.0
Monoisotopic Mass	236.157
Exact Mass	236.157
XLogP3	None
XLogP3-AA	6.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9574
Human Intestinal Absorption	HIA+	0.9929
Caco-2 Permeability	Caco2+	0.7745
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.5085
P-glycoprotein Inhibitor	Non-inhibitor	0.7062
Renal Organic Cation Transporter	Non-inhibitor	0.7835
Distribution
Subcellular localization	Mitochondria	0.4141
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8282
CYP450 2D6 Substrate	Non-substrate	0.8727
CYP450 3A4 Substrate	Non-substrate	0.5177
CYP450 1A2 Inhibitor	Non-inhibitor	0.7660
CYP450 2C9 Inhibitor	Non-inhibitor	0.5690
CYP450 2D6 Inhibitor	Non-inhibitor	0.8039
CYP450 2C19 Inhibitor	Non-inhibitor	0.5123
CYP450 3A4 Inhibitor	Inhibitor	0.6323
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8026
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9459
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8577
AMES Toxicity	Non AMES toxic	0.9605
Carcinogens	Non-carcinogens	0.5294
Fish Toxicity	High FHMT	0.9968
Tetrahymena Pyriformis Toxicity	High TPT	0.9979
Honey Bee Toxicity	High HBT	0.8062
Biodegradation	Not ready biodegradable	0.9547
Acute Oral Toxicity	III	0.8709
Carcinogenicity (Three-class)	Warning	0.4746

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.0488	LogS
Caco-2 Permeability	1.9652	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8107	LD50, mol/kg
Fish Toxicity	-0.8230	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5349	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Linear 1,3-diarylpropanoids
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Linear 1,3-diarylpropanoids
Alternative Parents	Styrenes Branched unsaturated hydrocarbons Aromatic hydrocarbons Cyclic olefins
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Linear 1,3-diarylpropanoid - Phenylpropane - Styrene - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.