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

Details

• Internal ID: b7fcd432-faec-406a-b210-0fc8c585514c
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methyl 2-methylpropanoate
• InChI: InChI=1S/C17H16O2S2/c1-4-5-6-13-7-9-15(20-13)16-10-8-14(21-16)11-19-17(18)12(2)3/h4,7-10,12H,1,11H2,2-3H3
• InChI Key: UWPHJKSPROJKNL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₂S₂
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.05917210 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.71
• 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	+	0.9931	99.31%
Caco-2	+	0.5924	59.24%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7506	75.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9037	90.37%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6998	69.98%
P-glycoprotein inhibitior	-	0.7670	76.70%
P-glycoprotein substrate	-	0.9336	93.36%
CYP3A4 substrate	-	0.5195	51.95%
CYP2C9 substrate	+	0.6037	60.37%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.7523	75.23%
CYP2C9 inhibition	-	0.6251	62.51%
CYP2C19 inhibition	-	0.5514	55.14%
CYP2D6 inhibition	-	0.8769	87.69%
CYP1A2 inhibition	-	0.5689	56.89%
CYP2C8 inhibition	-	0.5642	56.42%
CYP inhibitory promiscuity	+	0.7862	78.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6817	68.17%
Carcinogenicity (trinary)	Non-required	0.5494	54.94%
Eye corrosion	-	0.8866	88.66%
Eye irritation	-	0.9313	93.13%
Skin irritation	-	0.6773	67.73%
Skin corrosion	-	0.9111	91.11%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7925	79.25%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6733	67.33%
skin sensitisation	+	0.5812	58.12%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5060	50.60%
Acute Oral Toxicity (c)	III	0.6315	63.15%
Estrogen receptor binding	+	0.8301	83.01%
Androgen receptor binding	+	0.7014	70.14%
Thyroid receptor binding	+	0.6507	65.07%
Glucocorticoid receptor binding	+	0.6993	69.93%
Aromatase binding	+	0.8403	84.03%
PPAR gamma	-	0.4906	49.06%
Honey bee toxicity	-	0.8285	82.85%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	94.89%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.72%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.54%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.93%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	85.91%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.01%	86.33%

Plants that contains it

• Eclipta prostrata

Cross-Links

• PubChem: 163033214
• LOTUS: LTS0205040
• wikiData: Q105280481