4-[5-(hydroxymethyl)-2-furanyl]-3-Buten-2-one

Details

• Internal ID: 80a9fd8b-6de2-4e69-aaa1-242d5933ee4b
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 4-[5-(hydroxymethyl)furan-2-yl]but-3-en-2-one
• InChI: InChI=1S/C9H10O3/c1-7(11)2-3-8-4-5-9(6-10)12-8/h2-5,10H,6H2,1H3
• InChI Key: FCGIQKXMUQPTPR-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₃
• Molecular Weight: 166.17 g/mol
• Exact Mass: 166.062994177 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 3
• 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	+	0.9916	99.16%
Caco-2	+	0.6863	68.63%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6970	69.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7845	78.45%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9400	94.00%
CYP3A4 substrate	-	0.6676	66.76%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8472	84.72%
CYP3A4 inhibition	-	0.9734	97.34%
CYP2C9 inhibition	-	0.8494	84.94%
CYP2C19 inhibition	-	0.7615	76.15%
CYP2D6 inhibition	-	0.9722	97.22%
CYP1A2 inhibition	-	0.5191	51.91%
CYP2C8 inhibition	-	0.9177	91.77%
CYP inhibitory promiscuity	-	0.6990	69.90%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8044	80.44%
Carcinogenicity (trinary)	Danger	0.4563	45.63%
Eye corrosion	+	0.4667	46.67%
Eye irritation	+	0.9677	96.77%
Skin irritation	+	0.6469	64.69%
Skin corrosion	+	0.6094	60.94%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8018	80.18%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.6451	64.51%
skin sensitisation	+	0.6978	69.78%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4686	46.86%
Acute Oral Toxicity (c)	III	0.8305	83.05%
Estrogen receptor binding	-	0.6583	65.83%
Androgen receptor binding	-	0.7985	79.85%
Thyroid receptor binding	-	0.7890	78.90%
Glucocorticoid receptor binding	-	0.7123	71.23%
Aromatase binding	-	0.6063	60.63%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9700	97.00%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.7971	79.71%

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	91.13%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.80%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.76%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.60%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.08%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.50%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.58%	89.00%

Plants that contains it

• Salvia miltiorrhiza

Cross-Links

• PubChem: 66936256
• LOTUS: LTS0252341
• wikiData: Q104993133