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2-Furylacetone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 040ae831-cc83-4d47-9334-a7e65ecc4f88
Taxonomy Organoheterocyclic compounds > Heteroaromatic compounds
IUPAC Name 1-(furan-2-yl)propan-2-one
SMILES (Canonical) CC(=O)CC1=CC=CO1
SMILES (Isomeric) CC(=O)CC1=CC=CO1
InChI InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChI Key IQOJTGSBENZIOL-UHFFFAOYSA-N
Popularity 23 references in papers

Physical and Chemical Properties

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Molecular Formula C7H8O2
Molecular Weight 124.14 g/mol
Exact Mass 124.052429494 g/mol
Topological Polar Surface Area (TPSA) 30.20 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.41
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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6975-60-6
Furfuryl methyl ketone
2-Acetonylfuran
1-(2-Furanyl)-2-propanone
2-Propanone, 1-(2-furanyl)-
1-(2-Furyl)-2-propanone
1-(furan-2-yl)propan-2-one
Methyl furfuryl ketone
2-Furfuryl methyl ketone
(2-Furyl)-2-propanone
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-Furylacetone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 + 0.7538 75.38%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.5060 50.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9263 92.63%
OATP1B3 inhibitior + 0.9695 96.95%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9388 93.88%
P-glycoprotein inhibitior - 0.9885 98.85%
P-glycoprotein substrate - 0.9729 97.29%
CYP3A4 substrate - 0.7115 71.15%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.7337 73.37%
CYP3A4 inhibition - 0.9560 95.60%
CYP2C9 inhibition - 0.8657 86.57%
CYP2C19 inhibition + 0.5144 51.44%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.9692 96.92%
CYP inhibitory promiscuity - 0.7037 70.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Warning 0.4586 45.86%
Eye corrosion + 0.9218 92.18%
Eye irritation + 0.9867 98.67%
Skin irritation + 0.8095 80.95%
Skin corrosion - 0.6608 66.08%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7437 74.37%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation + 0.6475 64.75%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.5481 54.81%
Acute Oral Toxicity (c) III 0.7585 75.85%
Estrogen receptor binding - 0.9836 98.36%
Androgen receptor binding - 0.9307 93.07%
Thyroid receptor binding - 0.9006 90.06%
Glucocorticoid receptor binding - 0.8530 85.30%
Aromatase binding - 0.8901 89.01%
PPAR gamma - 0.7976 79.76%
Honey bee toxicity - 0.9899 98.99%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity - 0.7487 74.87%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 95.10% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.31% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.91% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.07% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.70% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.64% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Garcinia mangostana
Glycyrrhiza glabra

Cross-Links

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PubChem 228583
LOTUS LTS0085535
wikiData Q26841303