2-Pentyl-3-[(3-undeca-2,5,10-trienyloxiran-2-yl)methyl]oxirane

Details

• Internal ID: 4b8633a3-67ad-4811-b685-624a4c334292
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: 2-pentyl-3-[(3-undeca-2,5,10-trienyloxiran-2-yl)methyl]oxirane
• InChI: InChI=1S/C21H34O2/c1-3-5-7-8-9-10-11-12-14-16-19-21(23-19)17-20-18(22-20)15-13-6-4-2/h3,9-10,12,14,18-21H,1,4-8,11,13,15-17H2,2H3
• InChI Key: OWWYHURZCFQVJK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₂
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.255880323 g/mol
• Topological Polar Surface Area (TPSA): 25.10 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.6577	65.77%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.5410	54.10%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	-	0.3317	33.17%
OATP1B3 inhibitior	+	0.9353	93.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5851	58.51%
P-glycoprotein inhibitior	-	0.6123	61.23%
P-glycoprotein substrate	-	0.7497	74.97%
CYP3A4 substrate	+	0.5448	54.48%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7536	75.36%
CYP3A4 inhibition	-	0.8819	88.19%
CYP2C9 inhibition	-	0.7756	77.56%
CYP2C19 inhibition	-	0.6183	61.83%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	+	0.5956	59.56%
CYP2C8 inhibition	-	0.5686	56.86%
CYP inhibitory promiscuity	-	0.7381	73.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6164	61.64%
Eye corrosion	-	0.6181	61.81%
Eye irritation	-	0.8383	83.83%
Skin irritation	+	0.7505	75.05%
Skin corrosion	-	0.8495	84.95%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6670	66.70%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5946	59.46%
skin sensitisation	+	0.6286	62.86%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.6456	64.56%
Acute Oral Toxicity (c)	III	0.7024	70.24%
Estrogen receptor binding	+	0.5720	57.20%
Androgen receptor binding	-	0.7188	71.88%
Thyroid receptor binding	+	0.5347	53.47%
Glucocorticoid receptor binding	+	0.6007	60.07%
Aromatase binding	+	0.5597	55.97%
PPAR gamma	+	0.6011	60.11%
Honey bee toxicity	-	0.9030	90.30%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9338	93.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.84%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.96%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	89.45%	97.79%
CHEMBL240	Q12809	HERG	89.15%	89.76%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.77%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.22%	91.11%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	88.07%	90.75%
CHEMBL3401	O75469	Pregnane X receptor	88.00%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.52%	91.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.16%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.38%	92.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.86%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.82%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.10%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73811819
• LOTUS: LTS0230935
• wikiData: Q105202364