[5-[4-(Furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methanol

Details

• Internal ID: 5c982b79-9dd5-49c3-802a-edd7cc85b989
• Taxonomy: Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
• IUPAC Name: [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methanol
• SMILES (Canonical): C1=COC(=C1)C=CC#CC2=CC=C(S2)CO
• SMILES (Isomeric): C1=COC(=C1)C=CC#CC2=CC=C(S2)CO
• InChI: InChI=1S/C13H10O2S/c14-10-13-8-7-12(16-13)6-2-1-4-11-5-3-9-15-11/h1,3-5,7-9,14H,10H2
• InChI Key: VAXLPDIUYSLCJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₂S
• Molecular Weight: 230.28 g/mol
• Exact Mass: 230.04015073 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	-	0.6412	64.12%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4694	46.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7231	72.31%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.9324	93.24%
CYP3A4 substrate	-	0.5720	57.20%
CYP2C9 substrate	+	0.8060	80.60%
CYP2D6 substrate	-	0.7935	79.35%
CYP3A4 inhibition	-	0.9414	94.14%
CYP2C9 inhibition	-	0.7378	73.78%
CYP2C19 inhibition	-	0.5086	50.86%
CYP2D6 inhibition	-	0.8635	86.35%
CYP1A2 inhibition	-	0.5246	52.46%
CYP2C8 inhibition	-	0.6875	68.75%
CYP inhibitory promiscuity	+	0.7747	77.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7417	74.17%
Carcinogenicity (trinary)	Danger	0.6372	63.72%
Eye corrosion	-	0.8608	86.08%
Eye irritation	+	0.6323	63.23%
Skin irritation	+	0.5285	52.85%
Skin corrosion	-	0.6965	69.65%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3963	39.63%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.4810	48.10%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4666	46.66%
Acute Oral Toxicity (c)	II	0.4557	45.57%
Estrogen receptor binding	+	0.8226	82.26%
Androgen receptor binding	-	0.6328	63.28%
Thyroid receptor binding	-	0.7365	73.65%
Glucocorticoid receptor binding	-	0.5414	54.14%
Aromatase binding	+	0.8352	83.52%
PPAR gamma	+	0.6618	66.18%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6992	69.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.40%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	88.40%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	84.74%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.77%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.26%	96.09%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 85768599
• LOTUS: LTS0046177
• wikiData: Q105283056