2-Octylfuran

Chemical name	2-Octylfuran
CAS number	4179-38-8
COE number	10965
Flavouring type	substances
FL No.	13.162
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	77845
IUPAC Name	2-octylfuran
InChI	InChI=1S/C12H20O/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3
InChI Key	RADIRWIUSSENFC-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCC1=CC=CO1
Molecular Formula	C12H20O
Wikipedia	2-octylfuran

From Pubchem

Property Name	Property Value
Molecular Weight	180.291
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	7
Complexity	112.0
CACTVS Substructure Key Fingerprint	A A A D c e B w I A A A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g A A A A A A C A S g k A I y B I A A B E C I A K h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y e I y K C 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	13.1
Monoisotopic Mass	180.151
Exact Mass	180.151
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9904
Human Intestinal Absorption	HIA+	0.9969
Caco-2 Permeability	Caco2+	0.7421
P-glycoprotein Substrate	Non-substrate	0.5947
P-glycoprotein Inhibitor	Non-inhibitor	0.7961
P-glycoprotein Inhibitor	Non-inhibitor	0.5570
Renal Organic Cation Transporter	Non-inhibitor	0.7854
Distribution
Subcellular localization	Plasma membrane	0.4529
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8087
CYP450 2D6 Substrate	Non-substrate	0.8109
CYP450 3A4 Substrate	Non-substrate	0.6829
CYP450 1A2 Inhibitor	Inhibitor	0.5921
CYP450 2C9 Inhibitor	Non-inhibitor	0.8007
CYP450 2D6 Inhibitor	Non-inhibitor	0.8971
CYP450 2C19 Inhibitor	Non-inhibitor	0.5672
CYP450 3A4 Inhibitor	Non-inhibitor	0.9546
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6069
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5340
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7629
AMES Toxicity	Non AMES toxic	0.9856
Carcinogens	Non-carcinogens	0.7235
Fish Toxicity	High FHMT	0.7529
Tetrahymena Pyriformis Toxicity	High TPT	0.9960
Honey Bee Toxicity	High HBT	0.6549
Biodegradation	Ready biodegradable	0.6307
Acute Oral Toxicity	III	0.7558
Carcinogenicity (Three-class)	Non-required	0.4325

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9162	LogS
Caco-2 Permeability	1.2314	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6399	LD50, mol/kg
Fish Toxicity	0.3858	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4073	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Heteroaromatic compounds
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Heteroaromatic compounds
Alternative Parents	Organooxygen compounds Hydrocarbon derivatives Oxacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Heteroaromatic compound - Furan - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.