2-Furanacetaldehyde

Details

• Internal ID: ca6e725a-a941-4cdb-ab73-eca1586e6096
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-(furan-2-yl)acetaldehyde
• SMILES (Canonical): C1=COC(=C1)CC=O
• SMILES (Isomeric): C1=COC(=C1)CC=O
• InChI: InChI=1S/C6H6O2/c7-4-3-6-2-1-5-8-6/h1-2,4-5H,3H2
• InChI Key: LNKQTTQZURKWDO-UHFFFAOYSA-N
• Popularity: 23 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₂
• Molecular Weight: 110.11 g/mol
• Exact Mass: 110.036779430 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-(Furan-2-yl)acetaldehyde
• 15022-16-9
• 2-Furyl-acetaldehyd
• SCHEMBL571231
• DTXSID80449473
• AKOS013265970
• CS-0237354
• EN300-1826552
• Z1179944709

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8625	86.25%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5554	55.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9687	96.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9631	96.31%
P-glycoprotein inhibitior	-	0.9838	98.38%
P-glycoprotein substrate	-	0.9782	97.82%
CYP3A4 substrate	-	0.7567	75.67%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7151	71.51%
CYP3A4 inhibition	-	0.9591	95.91%
CYP2C9 inhibition	-	0.8667	86.67%
CYP2C19 inhibition	+	0.6270	62.70%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.5166	51.66%
CYP2C8 inhibition	-	0.9526	95.26%
CYP inhibitory promiscuity	-	0.6294	62.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Warning	0.4170	41.70%
Eye corrosion	+	0.9737	97.37%
Eye irritation	+	0.9925	99.25%
Skin irritation	+	0.8933	89.33%
Skin corrosion	+	0.6531	65.31%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7692	76.92%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.6168	61.68%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.5063	50.63%
Acute Oral Toxicity (c)	III	0.7374	73.74%
Estrogen receptor binding	-	0.9203	92.03%
Androgen receptor binding	-	0.9255	92.55%
Thyroid receptor binding	-	0.8456	84.56%
Glucocorticoid receptor binding	-	0.7268	72.68%
Aromatase binding	-	0.7008	70.08%
PPAR gamma	-	0.7376	73.76%
Honey bee toxicity	-	0.9276	92.76%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.8806	88.06%

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	93.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.61%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.24%	98.95%

Plants that contains it

• Swertia japonica

Cross-Links

• PubChem: 10953450
• LOTUS: LTS0241245
• wikiData: Q82268946