1,2-DIMETHYL-4-(1-METHYLETHENYL)BENZENE

Mainterm	1,2-DIMETHYL-4-(1-METHYLETHENYL)BENZENE
CAS Reg.No.(or other ID)	18908-16-2
Regnum	175.105

From www.fda.gov

2D Structure
CID	258550
IUPAC Name	1,2-dimethyl-4-prop-1-en-2-ylbenzene
InChI	InChI=1S/C11H14/c1-8(2)11-6-5-9(3)10(4)7-11/h5-7H,1H2,2-4H3
InChI Key	XSQYYLSXKMCPJQ-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=C(C=C1)C(=C)C)C
Molecular Formula	C11H14
Wikipedia	4-isopropenyl-O-xylene

From Pubchem

Property Name	Property Value
Molecular Weight	146.233
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	1
Complexity	146.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 A A A A A A A A A A A B A A A A G A A A A A A A D A 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 O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	146.11
Exact Mass	146.11
XLogP3	None
XLogP3-AA	4.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9284
Human Intestinal Absorption	HIA+	0.9906
Caco-2 Permeability	Caco2+	0.8247
P-glycoprotein Substrate	Non-substrate	0.6901
P-glycoprotein Inhibitor	Non-inhibitor	0.6917
P-glycoprotein Inhibitor	Non-inhibitor	0.9765
Renal Organic Cation Transporter	Non-inhibitor	0.8551
Distribution
Subcellular localization	Mitochondria	0.4590
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8422
CYP450 2D6 Substrate	Non-substrate	0.8204
CYP450 3A4 Substrate	Non-substrate	0.6233
CYP450 1A2 Inhibitor	Non-inhibitor	0.5681
CYP450 2C9 Inhibitor	Non-inhibitor	0.8400
CYP450 2D6 Inhibitor	Non-inhibitor	0.8585
CYP450 2C19 Inhibitor	Non-inhibitor	0.5764
CYP450 3A4 Inhibitor	Non-inhibitor	0.7965
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7143
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8874
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9337
AMES Toxicity	Non AMES toxic	0.8146
Carcinogens	Non-carcinogens	0.5123
Fish Toxicity	High FHMT	0.9686
Tetrahymena Pyriformis Toxicity	High TPT	0.9880
Honey Bee Toxicity	High HBT	0.8178
Biodegradation	Not ready biodegradable	0.7905
Acute Oral Toxicity	III	0.7414
Carcinogenicity (Three-class)	Warning	0.4706

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6409	LogS
Caco-2 Permeability	2.1840	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6414	LD50, mol/kg
Fish Toxicity	0.0701	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5758	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropenes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropenes
Alternative Parents	o-Xylenes Styrenes Branched unsaturated hydrocarbons Aromatic hydrocarbons Cyclic olefins
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropene - O-xylene - Xylene - Styrene - 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 phenylpropenes. These are compounds containing a phenylpropene moiety, which consists of a propene substituent bound to a phenyl group.