[5-(5-But-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 2-methylbut-2-enoate

Details

• Internal ID: a682b3f0-3ef0-4d24-9d36-601e47270df6
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
• SMILES (Isomeric): CC=C(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CC=C
• InChI: InChI=1S/C18H16O2S2/c1-4-6-7-14-8-10-16(21-14)17-11-9-15(22-17)12-20-18(19)13(3)5-2/h4-5,8-11H,1,12H2,2-3H3
• InChI Key: JUBGNMKNDDSWOD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₂S₂
• Molecular Weight: 328.50 g/mol
• Exact Mass: 328.05917210 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.02
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.5960	59.60%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7021	70.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7309	73.09%
P-glycoprotein inhibitior	-	0.8030	80.30%
P-glycoprotein substrate	-	0.9055	90.55%
CYP3A4 substrate	+	0.5279	52.79%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.8873	88.73%
CYP3A4 inhibition	-	0.6453	64.53%
CYP2C9 inhibition	-	0.5482	54.82%
CYP2C19 inhibition	+	0.5436	54.36%
CYP2D6 inhibition	-	0.8686	86.86%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5527	55.27%
CYP inhibitory promiscuity	+	0.8963	89.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7017	70.17%
Carcinogenicity (trinary)	Non-required	0.5539	55.39%
Eye corrosion	-	0.9072	90.72%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.7007	70.07%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8643	86.43%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	+	0.6483	64.83%
skin sensitisation	+	0.5321	53.21%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6791	67.91%
Acute Oral Toxicity (c)	III	0.6502	65.02%
Estrogen receptor binding	+	0.7666	76.66%
Androgen receptor binding	+	0.6466	64.66%
Thyroid receptor binding	+	0.6618	66.18%
Glucocorticoid receptor binding	+	0.7281	72.81%
Aromatase binding	+	0.6632	66.32%
PPAR gamma	+	0.5194	51.94%
Honey bee toxicity	-	0.7936	79.36%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9958	99.58%

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	94.79%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.86%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.06%	98.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	84.25%	85.00%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	83.80%	81.58%
CHEMBL226	P30542	Adenosine A1 receptor	82.84%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.65%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.57%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.57%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.43%	89.00%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 163087560
• LOTUS: LTS0165842
• wikiData: Q105135130