4,7-Dimethylbenzofuran

Details

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Internal ID c4567b89-776e-4234-b341-f0c9ba3f9011
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 4,7-dimethyl-1-benzofuran
SMILES (Canonical) CC1=C2C=COC2=C(C=C1)C
SMILES (Isomeric) CC1=C2C=COC2=C(C=C1)C
InChI InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3
InChI Key PFXVPEGRXODMIQ-UHFFFAOYSA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C10H10O
Molecular Weight 146.19 g/mol
Exact Mass 146.073164938 g/mol
Topological Polar Surface Area (TPSA) 13.10 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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28715-26-6
Benzofuran, 4,7-dimethyl-
4,7-Dimethyl-1-benzofuran
EINECS 249-184-6
UNII-VZF5S5L4YY
VZF5S5L4YY
4,7-dimethylbenzo[b]furan
SCHEMBL806473
4,7-Dimethyl-1-benzofuran #
CHEBI:89720
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 4,7-Dimethylbenzofuran

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 + 0.9230 92.30%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.6488 64.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9686 96.86%
OATP1B3 inhibitior + 0.9671 96.71%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.8684 86.84%
P-glycoprotein inhibitior - 0.9562 95.62%
P-glycoprotein substrate - 0.9653 96.53%
CYP3A4 substrate - 0.7097 70.97%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.7092 70.92%
CYP3A4 inhibition - 0.9304 93.04%
CYP2C9 inhibition - 0.9513 95.13%
CYP2C19 inhibition - 0.6686 66.86%
CYP2D6 inhibition - 0.8523 85.23%
CYP1A2 inhibition + 0.7535 75.35%
CYP2C8 inhibition - 0.8425 84.25%
CYP inhibitory promiscuity - 0.6122 61.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7436 74.36%
Carcinogenicity (trinary) Warning 0.5197 51.97%
Eye corrosion - 0.6615 66.15%
Eye irritation + 0.9886 98.86%
Skin irritation + 0.7255 72.55%
Skin corrosion - 0.9830 98.30%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5429 54.29%
Micronuclear - 0.6051 60.51%
Hepatotoxicity + 0.7448 74.48%
skin sensitisation + 0.6859 68.59%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity - 0.6653 66.53%
Acute Oral Toxicity (c) III 0.7632 76.32%
Estrogen receptor binding - 0.8422 84.22%
Androgen receptor binding - 0.6923 69.23%
Thyroid receptor binding - 0.8209 82.09%
Glucocorticoid receptor binding - 0.7523 75.23%
Aromatase binding - 0.7185 71.85%
PPAR gamma - 0.9031 90.31%
Honey bee toxicity - 0.9675 96.75%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.6669 66.69%

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
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 93.37% 93.65%
CHEMBL3401 O75469 Pregnane X receptor 88.16% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.76% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.71% 91.11%
CHEMBL2581 P07339 Cathepsin D 80.96% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.33% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.00% 89.62%

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.
Pinellia ternata

Cross-Links

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PubChem 33109
NPASS NPC234167