2-[3-(6-Methyldodec-5-enyl)oxiran-2-yl]prop-2-enoic acid

Details

• Internal ID: 1ab60a31-d13b-4904-9cbf-c4cd9c06b967
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: 2-[3-(6-methyldodec-5-enyl)oxiran-2-yl]prop-2-enoic acid
• InChI: InChI=1S/C18H30O3/c1-4-5-6-8-11-14(2)12-9-7-10-13-16-17(21-16)15(3)18(19)20/h12,16-17H,3-11,13H2,1-2H3,(H,19,20)
• InChI Key: WSCIWZRMZZZKRD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.87
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9841	98.41%
Caco-2	+	0.7860	78.60%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Plasma membrane	0.4347	43.47%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.8422	84.22%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.6272	62.72%
P-glycoprotein inhibitior	-	0.7591	75.91%
P-glycoprotein substrate	-	0.7701	77.01%
CYP3A4 substrate	+	0.5232	52.32%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.8911	89.11%
CYP3A4 inhibition	-	0.5391	53.91%
CYP2C9 inhibition	-	0.7976	79.76%
CYP2C19 inhibition	-	0.6404	64.04%
CYP2D6 inhibition	-	0.9252	92.52%
CYP1A2 inhibition	-	0.5697	56.97%
CYP2C8 inhibition	-	0.5879	58.79%
CYP inhibitory promiscuity	-	0.8545	85.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7615	76.15%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	-	0.9006	90.06%
Eye irritation	-	0.6814	68.14%
Skin irritation	+	0.5181	51.81%
Skin corrosion	-	0.9174	91.74%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3979	39.79%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5679	56.79%
skin sensitisation	+	0.5271	52.71%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.7182	71.82%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.5207	52.07%
Acute Oral Toxicity (c)	III	0.5941	59.41%
Estrogen receptor binding	-	0.5758	57.58%
Androgen receptor binding	-	0.6225	62.25%
Thyroid receptor binding	+	0.5691	56.91%
Glucocorticoid receptor binding	+	0.6575	65.75%
Aromatase binding	-	0.7788	77.88%
PPAR gamma	+	0.5277	52.77%
Honey bee toxicity	-	0.9489	94.89%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7934	79.34%
Fish aquatic toxicity	+	0.9869	98.69%

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	97.71%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.30%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.77%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.91%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.06%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.29%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.29%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.05%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.02%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.94%	82.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.33%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.94%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.69%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.49%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.44%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 20981664
• LOTUS: LTS0119828
• wikiData: Q105311781