5-(2-Phenylethenyl)furan-2-carboxylic acid

Details

• Internal ID: 6b453cf8-a583-4845-9366-a12000fc0def
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
• IUPAC Name: 5-(2-phenylethenyl)furan-2-carboxylic acid
• InChI: InChI=1S/C13H10O3/c14-13(15)12-9-8-11(16-12)7-6-10-4-2-1-3-5-10/h1-9H,(H,14,15)
• InChI Key: QOLLEHPWMIUKOR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₃
• Molecular Weight: 214.22 g/mol
• Exact Mass: 214.062994177 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.6166	61.66%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.5086	50.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9510	95.10%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8305	83.05%
P-glycoprotein inhibitior	-	0.9553	95.53%
P-glycoprotein substrate	-	0.9793	97.93%
CYP3A4 substrate	-	0.7206	72.06%
CYP2C9 substrate	-	0.6233	62.33%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.9607	96.07%
CYP2C9 inhibition	-	0.9485	94.85%
CYP2C19 inhibition	-	0.9032	90.32%
CYP2D6 inhibition	-	0.9682	96.82%
CYP1A2 inhibition	-	0.6154	61.54%
CYP2C8 inhibition	-	0.6648	66.48%
CYP inhibitory promiscuity	-	0.8081	80.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7463	74.63%
Carcinogenicity (trinary)	Non-required	0.4584	45.84%
Eye corrosion	-	0.7083	70.83%
Eye irritation	+	0.9591	95.91%
Skin irritation	+	0.8175	81.75%
Skin corrosion	-	0.8264	82.64%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8352	83.52%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6348	63.48%
skin sensitisation	+	0.7122	71.22%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6850	68.50%
Acute Oral Toxicity (c)	III	0.6886	68.86%
Estrogen receptor binding	+	0.8376	83.76%
Androgen receptor binding	+	0.5680	56.80%
Thyroid receptor binding	-	0.6449	64.49%
Glucocorticoid receptor binding	-	0.5665	56.65%
Aromatase binding	+	0.8794	87.94%
PPAR gamma	+	0.8819	88.19%
Honey bee toxicity	-	0.7779	77.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9141	91.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.40%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.57%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.78%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.44%	81.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.12%	83.57%
CHEMBL3194	P02766	Transthyretin	87.10%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.91%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.82%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.00%	90.24%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.34%	93.81%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.69%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	82.88%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.19%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.25%	96.95%

Plants that contains it

• Renealmia nicolaioides

Cross-Links

• PubChem: 131332862
• LOTUS: LTS0160080
• wikiData: Q105224975