[5-(5-Thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate

Details

• Internal ID: d402b057-2b38-4add-a85f-40f0ab940de9
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 3-methylbut-2-enoate
• InChI: InChI=1S/C18H16O2S3/c1-12(2)10-18(19)20-11-13-5-6-16(22-13)17-8-7-15(23-17)14-4-3-9-21-14/h3-10H,11H2,1-2H3
• InChI Key: HSNLEHYWSHFUHW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₂S₃
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.03124327 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.21
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6305	63.05%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8010	80.10%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9059	90.59%
P-glycoprotein inhibitior	-	0.5504	55.04%
P-glycoprotein substrate	-	0.9371	93.71%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.9153	91.53%
CYP3A4 inhibition	-	0.9532	95.32%
CYP2C9 inhibition	+	0.5337	53.37%
CYP2C19 inhibition	+	0.5314	53.14%
CYP2D6 inhibition	-	0.8486	84.86%
CYP1A2 inhibition	-	0.5206	52.06%
CYP2C8 inhibition	+	0.4571	45.71%
CYP inhibitory promiscuity	+	0.8793	87.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7317	73.17%
Carcinogenicity (trinary)	Non-required	0.5735	57.35%
Eye corrosion	-	0.8907	89.07%
Eye irritation	-	0.7562	75.62%
Skin irritation	-	0.7033	70.33%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8622	86.22%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	+	0.5730	57.30%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5983	59.83%
Acute Oral Toxicity (c)	III	0.7491	74.91%
Estrogen receptor binding	+	0.9106	91.06%
Androgen receptor binding	+	0.7946	79.46%
Thyroid receptor binding	+	0.6058	60.58%
Glucocorticoid receptor binding	+	0.6461	64.61%
Aromatase binding	+	0.6524	65.24%
PPAR gamma	-	0.6066	60.66%
Honey bee toxicity	-	0.9323	93.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9906	99.06%

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	95.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.33%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.05%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.86%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.46%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.22%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.67%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.64%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.43%	94.00%
CHEMBL3891	P07384	Calpain 1	81.11%	93.04%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 10247992
• LOTUS: LTS0019795
• wikiData: Q105033147