2-Octylfuran

Details

• Internal ID: 84de8f22-4119-49d4-b1f3-6e4ca34ebdf4
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-octylfuran
• SMILES (Canonical): CCCCCCCCC1=CC=CO1
• SMILES (Isomeric): CCCCCCCCC1=CC=CO1
• 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
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O
• Molecular Weight: 180.29 g/mol
• Exact Mass: 180.151415257 g/mol
• Topological Polar Surface Area (TPSA): 13.10 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 4179-38-8
• Furan, 2-octyl-
• 2-n-Octylfuran
• 2-N-OCTYLFURAN, 98
• EINECS 224-049-4
• SCHEMBL1863821
• CHEBI:87592
• DTXSID80194613
• RADIRWIUSSENFC-UHFFFAOYSA-N
• AKOS006230673
• FT-0613249
• Q27159757

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.9676	96.76%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.4529	45.29%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9131	91.31%
P-glycoprotein inhibitior	-	0.9816	98.16%
P-glycoprotein substrate	-	0.8518	85.18%
CYP3A4 substrate	-	0.6565	65.65%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.6668	66.68%
CYP3A4 inhibition	-	0.9546	95.46%
CYP2C9 inhibition	-	0.8007	80.07%
CYP2C19 inhibition	-	0.5672	56.72%
CYP2D6 inhibition	-	0.8971	89.71%
CYP1A2 inhibition	+	0.5921	59.21%
CYP2C8 inhibition	-	0.7533	75.33%
CYP inhibitory promiscuity	-	0.6069	60.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4325	43.25%
Eye corrosion	+	0.7536	75.36%
Eye irritation	+	0.9731	97.31%
Skin irritation	+	0.8221	82.21%
Skin corrosion	-	0.8714	87.14%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6635	66.35%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5209	52.09%
skin sensitisation	+	0.5646	56.46%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5396	53.96%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6044	60.44%
Acute Oral Toxicity (c)	III	0.7558	75.58%
Estrogen receptor binding	-	0.7063	70.63%
Androgen receptor binding	-	0.7900	79.00%
Thyroid receptor binding	-	0.6551	65.51%
Glucocorticoid receptor binding	-	0.6987	69.87%
Aromatase binding	-	0.7049	70.49%
PPAR gamma	+	0.5429	54.29%
Honey bee toxicity	-	0.9932	99.32%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.8124	81.24%
Fish aquatic toxicity	+	0.8569	85.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.03%	92.08%
CHEMBL240	Q12809	HERG	95.76%	89.76%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.01%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.84%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	86.31%	89.63%
CHEMBL2996	Q05655	Protein kinase C delta	84.16%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.76%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.72%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	82.82%	93.31%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.36%	93.65%

Plants that contains it

• Polygala senega

Cross-Links

• PubChem: 77845
• LOTUS: LTS0081288
• wikiData: Q27159757