3-Furaldehyde

Details

• Internal ID: 7efaec89-5da8-416d-bfd9-103fe4c1b6b3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: furan-3-carbaldehyde
• SMILES (Canonical): C1=COC=C1C=O
• SMILES (Isomeric): C1=COC=C1C=O
• InChI: InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H
• InChI Key: AZVSIHIBYRHSLB-UHFFFAOYSA-N
• Popularity: 178 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₄O₂
• Molecular Weight: 96.08 g/mol
• Exact Mass: 96.021129366 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• furan-3-carbaldehyde
• 498-60-2
• 3-Furancarboxaldehyde
• Furan-3-carboxaldehyde
• 3-Formylfuran
• 3-furfural
• CHEBI:87609
• MFCD00010424
• UNII-POB632X444
• POB632X444
• 3-Furancarboxaldehyde, >=97%
• 3furaldehyde
• 3-furancarbaldehyde
• CHEMBL2228160
• DTXSID40198076
• CS-M0782
• STR02022
• BDBM50486228
• GEO-01440
• AKOS000289061
• AM85794
• SB60959
• BP-20266
• HY-76224
• SY013826
• F0354
• FT-0615760
• EN300-66749
• S-(4-CHLOROBENZYL)ISOTHIOURONIUMCHLORIDE
• W-202882
• Q27159772
• F2191-0143
• InChI=1/C5H4O2/c6-3-5-1-2-7-4-5/h1-4
• Z1065630348

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8859	88.59%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4773	47.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8437	84.37%
OATP1B3 inhibitior	+	0.9725	97.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9569	95.69%
P-glycoprotein inhibitior	-	0.9821	98.21%
P-glycoprotein substrate	-	0.9906	99.06%
CYP3A4 substrate	-	0.7335	73.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8055	80.55%
CYP3A4 inhibition	-	0.9717	97.17%
CYP2C9 inhibition	-	0.9398	93.98%
CYP2C19 inhibition	-	0.6616	66.16%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	-	0.5401	54.01%
CYP2C8 inhibition	-	0.9315	93.15%
CYP inhibitory promiscuity	-	0.8074	80.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Warning	0.4256	42.56%
Eye corrosion	+	0.9941	99.41%
Eye irritation	+	0.9954	99.54%
Skin irritation	+	0.9181	91.81%
Skin corrosion	+	0.6914	69.14%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8532	85.32%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.5873	58.73%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6250	62.50%
Acute Oral Toxicity (c)	III	0.8188	81.88%
Estrogen receptor binding	-	0.9486	94.86%
Androgen receptor binding	-	0.9140	91.40%
Thyroid receptor binding	-	0.8462	84.62%
Glucocorticoid receptor binding	-	0.8942	89.42%
Aromatase binding	-	0.8274	82.74%
PPAR gamma	-	0.8923	89.23%
Honey bee toxicity	-	0.9147	91.47%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.6296	62.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.25%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	83.08%	92.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.79%	94.45%

Plants that contains it

• Chaenomeles sinensis
• Cinnamomum aromaticum
• Vitis vinifera

Cross-Links

• PubChem: 10351
• NPASS: NPC160294
• ChEMBL: CHEMBL2228160