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

Details

• Internal ID: 5151c762-52d3-4a79-91ae-f75176fdceda
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methyl 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
• SMILES (Isomeric): CC(C)C(=O)OCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
• InChI: InChI=1S/C17H16O2S3/c1-11(2)17(18)19-10-12-5-6-15(21-12)16-8-7-14(22-16)13-4-3-9-20-13/h3-9,11H,10H2,1-2H3
• InChI Key: SMZQYMVRMWFMGB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂S₃
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.03124327 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.90
• 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	+	0.9950	99.50%
Caco-2	+	0.7134	71.34%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8266	82.66%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8936	89.36%
P-glycoprotein inhibitior	-	0.6953	69.53%
P-glycoprotein substrate	-	0.9652	96.52%
CYP3A4 substrate	-	0.5714	57.14%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.9518	95.18%
CYP2C9 inhibition	-	0.6192	61.92%
CYP2C19 inhibition	-	0.5927	59.27%
CYP2D6 inhibition	-	0.8567	85.67%
CYP1A2 inhibition	-	0.5926	59.26%
CYP2C8 inhibition	-	0.6859	68.59%
CYP inhibitory promiscuity	+	0.6473	64.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7217	72.17%
Carcinogenicity (trinary)	Non-required	0.5688	56.88%
Eye corrosion	-	0.8397	83.97%
Eye irritation	-	0.9111	91.11%
Skin irritation	-	0.7310	73.10%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7105	71.05%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.7229	72.29%
skin sensitisation	+	0.4903	49.03%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5510	55.10%
Acute Oral Toxicity (c)	III	0.6325	63.25%
Estrogen receptor binding	+	0.8884	88.84%
Androgen receptor binding	+	0.7805	78.05%
Thyroid receptor binding	+	0.6255	62.55%
Glucocorticoid receptor binding	+	0.6288	62.88%
Aromatase binding	+	0.7154	71.54%
PPAR gamma	-	0.5670	56.70%
Honey bee toxicity	-	0.9413	94.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5355	53.55%
Fish aquatic toxicity	+	0.9675	96.75%

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	96.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.37%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	89.49%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.02%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.68%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.40%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.95%	94.00%
CHEMBL4208	P20618	Proteasome component C5	80.84%	90.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.27%	85.31%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 85772268
• LOTUS: LTS0155288
• wikiData: Q105256261