Furfuryl butyrate

Details

• Internal ID: 20b81b5d-be95-4ce6-a20b-819e8346e3dd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: furan-2-ylmethyl butanoate
• InChI: InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3
• InChI Key: IXISGRHWGVGCAK-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₃
• Molecular Weight: 168.19 g/mol
• Exact Mass: 168.078644241 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 623-21-2
• Butyric acid, furfuryl ester
• Furfuryl butanoate
• Butanoic acid, 2-furanylmethyl ester
• 2-Furylmethyl butanoate
• EINECS 210-779-0
• AI3-23592
• DTXSID60211357
• NSC 35555
• RefChem:607798
• DTXCID60133848
• 210-779-0
• furan-2-ylmethyl butanoate
• Furfuryl n-butyrate
• 2-Furfuryl butyrate
• 2-Furfuryl n-butyrate
• 2-Furanylmethyl butanoate
• (furan-2-yl)methyl butanoate
• Furan-2-ylmethyl butyrate
• NSC-35555
• Butyric acid furfuryl ester
• 2-Furfuryl-n-butyrate
• 2-Furylmethyl butyrate
• uran-2-ylmethyl butanoate
• 2-Furylmethyl butyrate #
• Furfuryl alcohol, butyrate
• Furfuryl butyrate, >=99%
• M97VR65KTC
• SCHEMBL1532561
• CHEBI:168839
• NSC35555
• LMFA07010714
• DB-254878
• NS00022533
• Q63408969

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.9328	93.28%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6131	61.31%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8727	87.27%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9459	94.59%
P-glycoprotein inhibitior	-	0.9897	98.97%
P-glycoprotein substrate	-	0.9528	95.28%
CYP3A4 substrate	-	0.6092	60.92%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.9433	94.33%
CYP2C9 inhibition	-	0.5672	56.72%
CYP2C19 inhibition	+	0.6490	64.90%
CYP2D6 inhibition	-	0.9276	92.76%
CYP1A2 inhibition	+	0.6803	68.03%
CYP2C8 inhibition	-	0.6664	66.64%
CYP inhibitory promiscuity	+	0.5210	52.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4879	48.79%
Eye corrosion	+	0.4643	46.43%
Eye irritation	+	0.9220	92.20%
Skin irritation	-	0.7321	73.21%
Skin corrosion	-	0.8048	80.48%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6921	69.21%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.6263	62.63%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6038	60.38%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6380	63.80%
Acute Oral Toxicity (c)	III	0.8609	86.09%
Estrogen receptor binding	-	0.8899	88.99%
Androgen receptor binding	-	0.9198	91.98%
Thyroid receptor binding	-	0.8095	80.95%
Glucocorticoid receptor binding	-	0.8559	85.59%
Aromatase binding	-	0.8342	83.42%
PPAR gamma	-	0.6052	60.52%
Honey bee toxicity	-	0.9752	97.52%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.8977	89.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.36%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.57%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.19%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	80.24%	90.17%

Plants that contains it

• Glycyrrhiza glabra

Cross-Links

• PubChem: 61167
• LOTUS: LTS0238944
• wikiData: Q63408969