Furfuryl formate

Details

• Internal ID: e1e7e37f-aa8c-4948-bb78-994710fdc61f
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: furan-2-ylmethyl formate
• SMILES (Canonical): C1=COC(=C1)COC=O
• SMILES (Isomeric): C1=COC(=C1)COC=O
• InChI: InChI=1S/C6H6O3/c7-5-8-4-6-2-1-3-9-6/h1-3,5H,4H2
• InChI Key: FPRQARNPKWVCNI-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₃
• Molecular Weight: 126.11 g/mol
• Exact Mass: 126.031694049 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.95
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• furan-2-ylmethyl formate
• 13493-97-5
• 2-Furanmethanol, formate
• Formic acid furfuryl ester
• Furfuryl alcohol, formate
• 2-Furanmethanol, 2-formate
• FEMA No. 4542
• 2-Furylmethyl formate
• (furan-2-yl)methyl formate
• 6L99DDQ762
• Furfurylformate
• UNII-6L99DDQ762
• Furfuryl methanoate
• SCHEMBL766361
• DTXSID30878890
• FPRQARNPKWVCNI-UHFFFAOYSA-N
• AKOS015905321
• EN300-367222
• Q27265096

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.8524	85.24%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8191	81.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9468	94.68%
P-glycoprotein inhibitior	-	0.9889	98.89%
P-glycoprotein substrate	-	0.9863	98.63%
CYP3A4 substrate	-	0.6712	67.12%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8153	81.53%
CYP3A4 inhibition	-	0.9828	98.28%
CYP2C9 inhibition	-	0.7709	77.09%
CYP2C19 inhibition	-	0.6383	63.83%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	+	0.7259	72.59%
CYP2C8 inhibition	-	0.8490	84.90%
CYP inhibitory promiscuity	+	0.5148	51.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7717	77.17%
Carcinogenicity (trinary)	Non-required	0.4445	44.45%
Eye corrosion	+	0.8687	86.87%
Eye irritation	+	0.9878	98.78%
Skin irritation	+	0.6170	61.70%
Skin corrosion	+	0.6868	68.68%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6166	61.66%
Micronuclear	-	0.6908	69.08%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.7155	71.55%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.6539	65.39%
Estrogen receptor binding	-	0.8902	89.02%
Androgen receptor binding	-	0.8486	84.86%
Thyroid receptor binding	-	0.8976	89.76%
Glucocorticoid receptor binding	-	0.8201	82.01%
Aromatase binding	-	0.7007	70.07%
PPAR gamma	-	0.7715	77.15%
Honey bee toxicity	-	0.8841	88.41%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.6130	61.30%

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	94.89%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.51%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.33%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.42%	99.17%

Plants that contains it

• Glycyrrhiza glabra

Cross-Links

• PubChem: 556916
• LOTUS: LTS0127012
• wikiData: Q27265096