2-[5-(5-Prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl acetate

Details

• Internal ID: 954b8c6b-5d73-41f1-94e0-991059514330
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl acetate
• SMILES (Canonical): CC#CC1=CC=C(S1)C2=CC=C(S2)CCOC(=O)C
• SMILES (Isomeric): CC#CC1=CC=C(S1)C2=CC=C(S2)CCOC(=O)C
• InChI: InChI=1S/C15H14O2S2/c1-3-4-12-5-7-14(18-12)15-8-6-13(19-15)9-10-17-11(2)16/h5-8H,9-10H2,1-2H3
• InChI Key: UVOFYWHEKHWMPU-UHFFFAOYSA-N
• Popularity: 0 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): 3.95
• 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	+	0.9944	99.44%
Caco-2	+	0.4910	49.10%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7711	77.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4851	48.51%
P-glycoprotein inhibitior	-	0.9459	94.59%
P-glycoprotein substrate	-	0.9147	91.47%
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	-	0.5851	58.51%
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	-	0.9688	96.88%
Skin irritation	-	0.7125	71.25%
Skin corrosion	-	0.9337	93.37%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8775	87.75%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6431	64.31%
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	+	0.5230	52.30%
Acute Oral Toxicity (c)	III	0.6387	63.87%
Estrogen receptor binding	+	0.7902	79.02%
Androgen receptor binding	+	0.7290	72.90%
Thyroid receptor binding	+	0.5134	51.34%
Glucocorticoid receptor binding	+	0.8660	86.60%
Aromatase binding	+	0.6164	61.64%
PPAR gamma	+	0.5324	53.24%
Honey bee toxicity	-	0.9191	91.91%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6566	65.66%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.32%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.60%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.55%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.96%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.11%	85.30%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.35%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.14%	91.11%

Plants that contains it

• Calea pilosa

Cross-Links

• PubChem: 163081858
• LOTUS: LTS0145733
• wikiData: Q105280010