2-(5-Ethenyl-5-methyloxolan-2-yl)propanoic acid

Details

• Internal ID: 00e0b483-ef76-418e-b703-88fac032b333
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: 2-(5-ethenyl-5-methyloxolan-2-yl)propanoic acid
• SMILES (Canonical): CC(C1CCC(O1)(C)C=C)C(=O)O
• SMILES (Isomeric): CC(C1CCC(O1)(C)C=C)C(=O)O
• InChI: InChI=1S/C10H16O3/c1-4-10(3)6-5-8(13-10)7(2)9(11)12/h4,7-8H,1,5-6H2,2-3H3,(H,11,12)
• InChI Key: SEGYPOKUPWNPPY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9642	96.42%
Caco-2	-	0.6513	65.13%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5615	56.15%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9658	96.58%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.9708	97.08%
CYP3A4 substrate	+	0.5317	53.17%
CYP2C9 substrate	+	0.6346	63.46%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.7992	79.92%
CYP2C9 inhibition	-	0.8411	84.11%
CYP2C19 inhibition	-	0.8331	83.31%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.6268	62.68%
CYP2C8 inhibition	-	0.9028	90.28%
CYP inhibitory promiscuity	-	0.9309	93.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8028	80.28%
Carcinogenicity (trinary)	Non-required	0.5640	56.40%
Eye corrosion	-	0.7491	74.91%
Eye irritation	-	0.5152	51.52%
Skin irritation	+	0.6555	65.55%
Skin corrosion	-	0.5854	58.54%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7266	72.66%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6245	62.45%
skin sensitisation	+	0.5289	52.89%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4823	48.23%
Acute Oral Toxicity (c)	III	0.6462	64.62%
Estrogen receptor binding	-	0.7981	79.81%
Androgen receptor binding	-	0.7703	77.03%
Thyroid receptor binding	-	0.7375	73.75%
Glucocorticoid receptor binding	-	0.5522	55.22%
Aromatase binding	-	0.8995	89.95%
PPAR gamma	-	0.7622	76.22%
Honey bee toxicity	-	0.8501	85.01%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.7970	79.70%

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	92.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.19%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.09%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.00%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.78%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.43%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	84.36%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.31%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.70%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.21%	100.00%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.07%	82.05%
CHEMBL237	P41145	Kappa opioid receptor	80.69%	98.10%
CHEMBL5028	O14672	ADAM10	80.54%	97.50%

Plants that contains it

• Tanacetum vulgare

Cross-Links

• PubChem: 14059543
• LOTUS: LTS0180884
• wikiData: Q105251159