5-Acetyl-2-furanmethanol

Details

• Internal ID: 4e875927-80bb-4172-b648-5bbd33819331
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 1-[5-(hydroxymethyl)furan-2-yl]ethanone
• SMILES (Canonical): CC(=O)C1=CC=C(O1)CO
• SMILES (Isomeric): CC(=O)C1=CC=C(O1)CO
• InChI: InChI=1S/C7H8O3/c1-5(9)7-3-2-6(4-8)10-7/h2-3,8H,4H2,1H3
• InChI Key: WPUGXTIOWBWKJY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈O₃
• Molecular Weight: 140.14 g/mol
• Exact Mass: 140.047344113 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 5-Acetyl-2-furanmethanol
• 1-(5-(Hydroxymethyl)furan-2-yl)ethanone
• Ethanone, 1-[5-(hydroxymethyl)-2-furanyl]-
• 1-(5-hydroxymethyl-furan-2-yl)-ethanone
• 2-Acetyl-5-hydroxymethylfuran
• SCHEMBL855399
• DTXSID00342275
• 1-(5-hydroxymethyl-furan-2-yl)ethanone
• 1-[5-(Hydroxymethyl)-2-furyl]ethanone #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.6086	60.86%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7898	78.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9389	93.89%
OATP1B3 inhibitior	+	0.9559	95.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9348	93.48%
P-glycoprotein inhibitior	-	0.9665	96.65%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.7160	71.60%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8183	81.83%
CYP3A4 inhibition	-	0.9803	98.03%
CYP2C9 inhibition	-	0.8363	83.63%
CYP2C19 inhibition	-	0.7663	76.63%
CYP2D6 inhibition	-	0.9753	97.53%
CYP1A2 inhibition	-	0.5340	53.40%
CYP2C8 inhibition	-	0.9517	95.17%
CYP inhibitory promiscuity	-	0.8169	81.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8117	81.17%
Carcinogenicity (trinary)	Danger	0.4083	40.83%
Eye corrosion	+	0.6021	60.21%
Eye irritation	+	0.9829	98.29%
Skin irritation	+	0.6428	64.28%
Skin corrosion	-	0.4947	49.47%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7609	76.09%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.5051	50.51%
skin sensitisation	+	0.5554	55.54%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7521	75.21%
Acute Oral Toxicity (c)	III	0.8172	81.72%
Estrogen receptor binding	-	0.9012	90.12%
Androgen receptor binding	-	0.8715	87.15%
Thyroid receptor binding	-	0.8920	89.20%
Glucocorticoid receptor binding	-	0.8362	83.62%
Aromatase binding	-	0.8130	81.30%
PPAR gamma	-	0.8741	87.41%
Honey bee toxicity	-	0.9609	96.09%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.9163	91.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.96%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.72%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.26%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.81%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.71%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.97%	81.11%

Plants that contains it

• Carthamus tinctorius

Cross-Links

• PubChem: 580381
• NPASS: NPC267074