[5-(5-But-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate

Details

• Internal ID: 9bdcdbed-99f4-4fb2-b192-c1d0a9091ca7
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-but-1-ynylthiophen-2-yl)thiophen-2-yl]methyl acetate
• InChI: InChI=1S/C15H14O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h6-9H,3,10H2,1-2H3
• InChI Key: UTTNDHCJJZJADI-UHFFFAOYSA-N
• Popularity: 2 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: 3.90
• Atomic LogP (AlogP): 4.30
• 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	+	0.9972	99.72%
Caco-2	+	0.6109	61.09%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7611	76.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6730	67.30%
P-glycoprotein inhibitior	-	0.8998	89.98%
P-glycoprotein substrate	-	0.9322	93.22%
CYP3A4 substrate	-	0.5314	53.14%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.8761	87.61%
CYP2C9 inhibition	-	0.5371	53.71%
CYP2C19 inhibition	-	0.5728	57.28%
CYP2D6 inhibition	-	0.8723	87.23%
CYP1A2 inhibition	+	0.5839	58.39%
CYP2C8 inhibition	+	0.5295	52.95%
CYP inhibitory promiscuity	+	0.6627	66.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.8721	87.21%
Eye irritation	-	0.9212	92.12%
Skin irritation	-	0.6623	66.23%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8064	80.64%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6233	62.33%
skin sensitisation	-	0.5552	55.52%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6146	61.46%
Acute Oral Toxicity (c)	III	0.6856	68.56%
Estrogen receptor binding	+	0.6551	65.51%
Androgen receptor binding	+	0.5893	58.93%
Thyroid receptor binding	-	0.5369	53.69%
Glucocorticoid receptor binding	+	0.6032	60.32%
Aromatase binding	+	0.8637	86.37%
PPAR gamma	-	0.5415	54.15%
Honey bee toxicity	-	0.9153	91.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6005	60.05%
Fish aquatic toxicity	+	0.9864	98.64%

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	95.23%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	91.60%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.21%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.11%	86.33%

Plants that contains it

• Berkheya zeyheri

Cross-Links

• PubChem: 163019575
• LOTUS: LTS0250851
• wikiData: Q105279088