[5-[5-[4-(3-Methylbutanoyloxy)but-1-ynyl]thiophen-2-yl]thiophen-2-yl]methyl 2-methylbut-2-enoate

Details

• Internal ID: 8bcba6fc-cb21-4119-aea6-c0462c690d1c
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-[5-[4-(3-methylbutanoyloxy)but-1-ynyl]thiophen-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#CCCOC(=O)CC(C)C
• SMILES (Isomeric): CC=C(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C#CCCOC(=O)CC(C)C
• InChI: InChI=1S/C23H26O4S2/c1-5-17(4)23(25)27-15-19-10-12-21(29-19)20-11-9-18(28-20)8-6-7-13-26-22(24)14-16(2)3/h5,9-12,16H,7,13-15H2,1-4H3
• InChI Key: XJVZTVNLNRBKPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₄S₂
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.12725165 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.82
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9710	97.10%
Caco-2	-	0.5553	55.53%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8093	80.93%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8580	85.80%
OATP1B3 inhibitior	+	0.9223	92.23%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9028	90.28%
P-glycoprotein inhibitior	+	0.7140	71.40%
P-glycoprotein substrate	-	0.7312	73.12%
CYP3A4 substrate	+	0.5941	59.41%
CYP2C9 substrate	+	0.6085	60.85%
CYP2D6 substrate	-	0.8904	89.04%
CYP3A4 inhibition	-	0.5687	56.87%
CYP2C9 inhibition	-	0.5406	54.06%
CYP2C19 inhibition	+	0.5743	57.43%
CYP2D6 inhibition	-	0.8514	85.14%
CYP1A2 inhibition	-	0.5984	59.84%
CYP2C8 inhibition	+	0.5973	59.73%
CYP inhibitory promiscuity	+	0.6968	69.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7643	76.43%
Carcinogenicity (trinary)	Non-required	0.5896	58.96%
Eye corrosion	-	0.9611	96.11%
Eye irritation	-	0.9541	95.41%
Skin irritation	-	0.7889	78.89%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8960	89.60%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5746	57.46%
skin sensitisation	-	0.7380	73.80%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5175	51.75%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7168	71.68%
Acute Oral Toxicity (c)	III	0.6429	64.29%
Estrogen receptor binding	+	0.7436	74.36%
Androgen receptor binding	+	0.7198	71.98%
Thyroid receptor binding	+	0.6877	68.77%
Glucocorticoid receptor binding	+	0.7734	77.34%
Aromatase binding	-	0.5358	53.58%
PPAR gamma	-	0.5600	56.00%
Honey bee toxicity	-	0.8274	82.74%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.02%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.89%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.66%	99.17%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	86.37%	92.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.07%	85.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.78%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.67%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.38%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.81%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	83.78%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.77%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.03%	96.00%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 163076983
• LOTUS: LTS0056007
• wikiData: Q105329258