2,4,4-TRIMETHYL-1-PENTENE

From www.fda.gov

2D Structure
CID	7868
IUPAC Name	2,4,4-trimethylpent-1-ene
InChI	InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
InChI Key	FXNDIJDIPNCZQJ-UHFFFAOYSA-N
Canonical SMILES	CC(=C)CC(C)(C)C
Molecular Formula	C8H16
Wikipedia	diisobutylene

From Pubchem

Property Name	Property Value
Molecular Weight	112.216
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Complexity	82.7
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A A A A A A A A A A A A A A G A A A A A A A D g C A A A A C A A A A A A C A A g B C A A A A A A A g A A A A A A A A A A g A A A I A A Q A A A A A A g A A A A A A A A A A N 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 A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	112.125
Exact Mass	112.125
XLogP3	None
XLogP3-AA	3.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9633
Human Intestinal Absorption	HIA+	0.9780
Caco-2 Permeability	Caco2+	0.6709
P-glycoprotein Substrate	Non-substrate	0.6621
P-glycoprotein Inhibitor	Non-inhibitor	0.7117
P-glycoprotein Inhibitor	Non-inhibitor	0.7357
Renal Organic Cation Transporter	Non-inhibitor	0.9097
Distribution
Subcellular localization	Lysosome	0.4364
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8649
CYP450 2D6 Substrate	Non-substrate	0.8512
CYP450 3A4 Substrate	Non-substrate	0.5438
CYP450 1A2 Inhibitor	Non-inhibitor	0.8797
CYP450 2C9 Inhibitor	Non-inhibitor	0.8436
CYP450 2D6 Inhibitor	Non-inhibitor	0.9161
CYP450 2C19 Inhibitor	Non-inhibitor	0.8509
CYP450 3A4 Inhibitor	Non-inhibitor	0.7407
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6643
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9573
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9441
AMES Toxicity	Non AMES toxic	0.9604
Carcinogens	Carcinogens	0.7164
Fish Toxicity	High FHMT	0.9495
Tetrahymena Pyriformis Toxicity	High TPT	0.7044
Honey Bee Toxicity	High HBT	0.8908
Biodegradation	Not ready biodegradable	0.8705
Acute Oral Toxicity	III	0.7725
Carcinogenicity (Three-class)	Warning	0.6538

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9645	LogS
Caco-2 Permeability	1.6450	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6238	LD50, mol/kg
Fish Toxicity	0.0059	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4788	pIGC50, ug/L

From admetSAR

Route of Exposure	Oral ; inhalation ; dermal
Mechanism of Toxicity	Petroleum distillates are central nervous system depressants and cause pulmonary damage.
Metabolism	Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration.
Toxicity Values	None
Lethal Dose	None
Carcinogenicity (IARC Classification)	2,4,4,-Trimethyl-1-pentene is found in gasoline, which is possibly carcinogenic to humans (Group 2B).
Minimum Risk Level	None
Health Effects	Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)
Treatment	Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration.
Reference	Perham RN: Swinging arms and swinging domains in multifunctional enzymes: catalytic machines for multistep reactions. Annu Rev Biochem. 2000;69:961-1004.[10966480 ] Gunther S, McMillan PJ, Wallace LJ, Muller S: Plasmodium falciparum possesses organelle-specific alpha-keto acid dehydrogenase complexes and lipoylation pathways. Biochem Soc Trans. 2005 Nov;33(Pt 5):977-80.[16246025 ]

Kingdom	Organic compounds
Superclass	Hydrocarbons
Class	Unsaturated hydrocarbons
Subclass	Branched unsaturated hydrocarbons
Intermediate Tree Nodes	Not available
Direct Parent	Branched unsaturated hydrocarbons
Alternative Parents	Alkenes Unsaturated aliphatic hydrocarbons
Molecular Framework	Aliphatic acyclic compounds
Substituents	Branched unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Olefin - Alkene - Acyclic olefin - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.