5'-Methyl-[5-(4-acetoxy-1-butynyl)]-2,2'-bithiophene

Details

• Internal ID: 3dd0b69d-202c-44e1-ba69-6c34795bbfa6
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl acetate
• InChI: InChI=1S/C15H14O2S2/c1-11-6-8-14(18-11)15-9-7-13(19-15)5-3-4-10-17-12(2)16/h6-9H,4,10H2,1-2H3
• InChI Key: VLCZSGQVAURTLQ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₂S₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.04352203 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	-	0.5897	58.97%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7711	77.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9400	94.00%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5787	57.87%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.9238	92.38%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.7791	77.91%
CYP2C9 inhibition	-	0.6853	68.53%
CYP2C19 inhibition	-	0.6329	63.29%
CYP2D6 inhibition	-	0.8682	86.82%
CYP1A2 inhibition	-	0.5483	54.83%
CYP2C8 inhibition	-	0.6215	62.15%
CYP inhibitory promiscuity	+	0.5821	58.21%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5992	59.92%
Eye corrosion	-	0.8757	87.57%
Eye irritation	-	0.9093	90.93%
Skin irritation	-	0.7125	71.25%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6675	66.75%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7336	73.36%
skin sensitisation	-	0.6772	67.72%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6468	64.68%
Acute Oral Toxicity (c)	III	0.6387	63.87%
Estrogen receptor binding	+	0.7574	75.74%
Androgen receptor binding	+	0.7102	71.02%
Thyroid receptor binding	-	0.5230	52.30%
Glucocorticoid receptor binding	+	0.7077	70.77%
Aromatase binding	+	0.6970	69.70%
PPAR gamma	-	0.7369	73.69%
Honey bee toxicity	-	0.9567	95.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7050	70.50%
Fish aquatic toxicity	+	0.9467	94.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.24%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.32%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.98%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	85.76%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.59%	86.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.75%	92.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.24%	93.65%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	83.19%	93.24%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.40%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.15%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.72%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.43%	99.17%

Plants that contains it

• Blumea obliqua
• Porophyllum ruderale

Cross-Links

• PubChem: 71696677
• LOTUS: LTS0157306
• wikiData: Q105288293