5-[4-(Furan-2-yl)but-3-en-1-ynyl]thiophene-2-carbaldehyde

Details

• Internal ID: 2594ddd6-1431-4841-9c02-ede87a6543a7
• Taxonomy: Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
• IUPAC Name: 5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophene-2-carbaldehyde
• SMILES (Canonical): C1=COC(=C1)C=CC#CC2=CC=C(S2)C=O
• SMILES (Isomeric): C1=COC(=C1)C=CC#CC2=CC=C(S2)C=O
• InChI: InChI=1S/C13H8O2S/c14-10-13-8-7-12(16-13)6-2-1-4-11-5-3-9-15-11/h1,3-5,7-10H
• InChI Key: KPHSAOBSOKJLEL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈O₂S
• Molecular Weight: 228.27 g/mol
• Exact Mass: 228.02450067 g/mol
• Topological Polar Surface Area (TPSA): 58.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.7215	72.15%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.4359	43.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9026	90.26%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6047	60.47%
P-glycoprotein inhibitior	-	0.9038	90.38%
P-glycoprotein substrate	-	0.9341	93.41%
CYP3A4 substrate	-	0.5451	54.51%
CYP2C9 substrate	+	0.6120	61.20%
CYP2D6 substrate	-	0.8105	81.05%
CYP3A4 inhibition	-	0.9247	92.47%
CYP2C9 inhibition	-	0.7194	71.94%
CYP2C19 inhibition	+	0.5895	58.95%
CYP2D6 inhibition	-	0.8755	87.55%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8171	81.71%
CYP inhibitory promiscuity	+	0.8486	84.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7317	73.17%
Carcinogenicity (trinary)	Danger	0.4383	43.83%
Eye corrosion	-	0.6212	62.12%
Eye irritation	+	0.9165	91.65%
Skin irritation	+	0.5871	58.71%
Skin corrosion	-	0.8087	80.87%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4188	41.88%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.6051	60.51%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6809	68.09%
Acute Oral Toxicity (c)	III	0.6961	69.61%
Estrogen receptor binding	+	0.8860	88.60%
Androgen receptor binding	-	0.7586	75.86%
Thyroid receptor binding	-	0.6299	62.99%
Glucocorticoid receptor binding	-	0.4740	47.40%
Aromatase binding	+	0.8599	85.99%
PPAR gamma	-	0.6138	61.38%
Honey bee toxicity	-	0.8823	88.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8817	88.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.11%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.70%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.01%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.51%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.38%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	84.09%	94.73%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	82.57%	95.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.67%	96.00%

Plants that contains it

• Santolina chamaecyparissus

Cross-Links

• PubChem: 162926166
• LOTUS: LTS0221370
• wikiData: Q105144205