2-Non-8-enyl-3-[(3-pent-2-enyloxiran-2-yl)methyl]oxirane

Details

• Internal ID: 4569f454-755a-4e3e-aa40-43f0e132c476
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: 2-non-8-enyl-3-[(3-pent-2-enyloxiran-2-yl)methyl]oxirane
• SMILES (Canonical): CCC=CCC1C(O1)CC2C(O2)CCCCCCCC=C
• SMILES (Isomeric): CCC=CCC1C(O1)CC2C(O2)CCCCCCCC=C
• InChI: InChI=1S/C19H32O2/c1-3-5-7-8-9-10-12-14-17-19(21-17)15-18-16(20-18)13-11-6-4-2/h3,6,11,16-19H,1,4-5,7-10,12-15H2,2H3
• InChI Key: SZXGTAQNVDWRBM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₂
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.240230259 g/mol
• Topological Polar Surface Area (TPSA): 25.10 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.18
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.6873	68.73%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.4850	48.50%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.8697	86.97%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5801	58.01%
P-glycoprotein inhibitior	-	0.7389	73.89%
P-glycoprotein substrate	-	0.8369	83.69%
CYP3A4 substrate	+	0.5102	51.02%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7536	75.36%
CYP3A4 inhibition	-	0.9225	92.25%
CYP2C9 inhibition	-	0.7800	78.00%
CYP2C19 inhibition	-	0.6409	64.09%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.5421	54.21%
CYP2C8 inhibition	-	0.7487	74.87%
CYP inhibitory promiscuity	-	0.6877	68.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5981	59.81%
Eye corrosion	-	0.5876	58.76%
Eye irritation	-	0.8751	87.51%
Skin irritation	+	0.6447	64.47%
Skin corrosion	-	0.8219	82.19%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7720	77.20%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5696	56.96%
skin sensitisation	+	0.6645	66.45%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5259	52.59%
Acute Oral Toxicity (c)	III	0.8120	81.20%
Estrogen receptor binding	-	0.5436	54.36%
Androgen receptor binding	-	0.7849	78.49%
Thyroid receptor binding	-	0.5137	51.37%
Glucocorticoid receptor binding	+	0.7280	72.80%
Aromatase binding	-	0.5512	55.12%
PPAR gamma	+	0.5753	57.53%
Honey bee toxicity	-	0.8321	83.21%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.7190	71.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.04%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.29%	92.38%
CHEMBL2996	Q05655	Protein kinase C delta	88.18%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.49%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.82%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.09%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.65%	94.73%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	83.35%	90.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.91%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74052761
• LOTUS: LTS0109060
• wikiData: Q105264460