1-PENTENE

From www.fda.gov

2D Structure
CID	8004
IUPAC Name	pent-1-ene
InChI	InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3
InChI Key	YWAKXRMUMFPDSH-UHFFFAOYSA-N
Canonical SMILES	CCCC=C
Molecular Formula	C5H10
Wikipedia	1-pentene

From Pubchem

Property Name	Property Value
Molecular Weight	70.135
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	2
Complexity	21.2
CACTVS Substructure Key Fingerprint	A A A D c c B 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 A A A A A A A A A A A A A A A G A A A A A A A C A C A A A A C A A A A A A C A A C B C A A A A A A A g A A A I A A A A A A g A A A A A A Q A A A A A A 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 A A A A A A A A A A A A = =
Topological Polar Surface Area	0.0
Monoisotopic Mass	70.078
Exact Mass	70.078
XLogP3	None
XLogP3-AA	2.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	5
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+	0.9764
Human Intestinal Absorption	HIA+	0.9926
Caco-2 Permeability	Caco2+	0.8210
P-glycoprotein Substrate	Non-substrate	0.7513
P-glycoprotein Inhibitor	Non-inhibitor	0.8394
P-glycoprotein Inhibitor	Non-inhibitor	0.7867
Renal Organic Cation Transporter	Non-inhibitor	0.8989
Distribution
Subcellular localization	Plasma membrane	0.3800
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8142
CYP450 2D6 Substrate	Non-substrate	0.8341
CYP450 3A4 Substrate	Non-substrate	0.7467
CYP450 1A2 Inhibitor	Non-inhibitor	0.6626
CYP450 2C9 Inhibitor	Non-inhibitor	0.9234
CYP450 2D6 Inhibitor	Non-inhibitor	0.9462
CYP450 2C19 Inhibitor	Non-inhibitor	0.9030
CYP450 3A4 Inhibitor	Non-inhibitor	0.9748
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7065
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8443
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9585
AMES Toxicity	Non AMES toxic	0.8111
Carcinogens	Carcinogens	0.6855
Fish Toxicity	High FHMT	0.9454
Tetrahymena Pyriformis Toxicity	High TPT	0.9376
Honey Bee Toxicity	High HBT	0.8102
Biodegradation	Ready biodegradable	0.5628
Acute Oral Toxicity	IV	0.5862
Carcinogenicity (Three-class)	Warning	0.5037

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7247	LogS
Caco-2 Permeability	1.7322	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3264	LD50, mol/kg
Fish Toxicity	0.6162	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1028	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. During metabolism. 1-pentene is oxidized at the double bond and excreted as the alcohol or its conjugate.
Metabolism	Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. During metabolism. 1-pentene is oxidized at the double bond and excreted as the alcohol or its conjugate.
Toxicity Values
Lethal Dose
Carcinogenicity (IARC Classification)	1-Pentene is found in gasoline, which is possibly carcinogenic to humans (Group 2B).
Minimum Risk Level
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	Unsaturated aliphatic hydrocarbons
Intermediate Tree Nodes	Not available
Direct Parent	Unsaturated aliphatic hydrocarbons
Alternative Parents	Alkenes
Molecular Framework	Aliphatic acyclic compounds
Substituents	Unsaturated aliphatic hydrocarbon - Olefin - Alkene - Acyclic olefin - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.