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

Details

• Internal ID: 614e3d2e-23dc-441f-ac62-e5a5f0eacc21
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 2-methylbut-2-enoate
• InChI: InChI=1S/C18H16O2S3/c1-3-12(2)18(19)20-11-13-6-7-16(22-13)17-9-8-15(23-17)14-5-4-10-21-14/h3-10H,11H2,1-2H3
• InChI Key: VHSFAQBXEAXNTQ-UHFFFAOYSA-N
• Popularity: 3 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: 5.30
• 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	+	0.9962	99.62%
Caco-2	+	0.6641	66.41%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8826	88.26%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9387	93.87%
P-glycoprotein inhibitior	-	0.6039	60.39%
P-glycoprotein substrate	-	0.9550	95.50%
CYP3A4 substrate	-	0.5182	51.82%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8960	89.60%
CYP3A4 inhibition	-	0.9073	90.73%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.5569	55.69%
CYP2D6 inhibition	-	0.8508	85.08%
CYP1A2 inhibition	+	0.5152	51.52%
CYP2C8 inhibition	+	0.4765	47.65%
CYP inhibitory promiscuity	+	0.8982	89.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7317	73.17%
Carcinogenicity (trinary)	Non-required	0.5491	54.91%
Eye corrosion	-	0.9055	90.55%
Eye irritation	-	0.8601	86.01%
Skin irritation	-	0.7042	70.42%
Skin corrosion	-	0.9413	94.13%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8227	82.27%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	+	0.5532	55.32%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5898	58.98%
Acute Oral Toxicity (c)	III	0.7672	76.72%
Estrogen receptor binding	+	0.9048	90.48%
Androgen receptor binding	+	0.7312	73.12%
Thyroid receptor binding	-	0.5073	50.73%
Glucocorticoid receptor binding	+	0.7797	77.97%
Aromatase binding	+	0.5676	56.76%
PPAR gamma	-	0.6109	61.09%
Honey bee toxicity	-	0.9140	91.40%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9877	98.77%

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	95.81%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.84%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.08%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.62%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.45%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	88.24%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.69%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.37%	89.00%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 85127935
• LOTUS: LTS0239473
• wikiData: Q105286595