Methyl 2-phenylacrylate

Details

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Internal ID 1cf96af2-d694-48c5-ada7-2348f4f058f1
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name methyl 2-phenylprop-2-enoate
SMILES (Canonical) COC(=O)C(=C)C1=CC=CC=C1
SMILES (Isomeric) COC(=O)C(=C)C1=CC=CC=C1
InChI InChI=1S/C10H10O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChI Key GQTXKEVAUZYHGE-UHFFFAOYSA-N
Popularity 45 references in papers

Physical and Chemical Properties

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Molecular Formula C10H10O2
Molecular Weight 162.18 g/mol
Exact Mass 162.068079557 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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1865-29-8
Methyl atropate
methyl 2-phenylprop-2-enoate
2-PHENYL-ACRYLIC ACID METHYL ESTER
Methyl atropate #
Benzeneacetic acid, alpha-methylene-, methyl ester
Methyl2-phenylacrylate
methyl 2-phenyl-acrylate
atropic acid, methyl ester
SCHEMBL829508
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Methyl 2-phenylacrylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.7851 78.51%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.5926 59.26%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9611 96.11%
OATP1B3 inhibitior + 0.9617 96.17%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.8503 85.03%
P-glycoprotein inhibitior - 0.9789 97.89%
P-glycoprotein substrate - 0.9669 96.69%
CYP3A4 substrate - 0.6944 69.44%
CYP2C9 substrate - 0.6298 62.98%
CYP2D6 substrate - 0.8179 81.79%
CYP3A4 inhibition - 0.9125 91.25%
CYP2C9 inhibition - 0.9282 92.82%
CYP2C19 inhibition - 0.8096 80.96%
CYP2D6 inhibition - 0.9559 95.59%
CYP1A2 inhibition - 0.7572 75.72%
CYP2C8 inhibition - 0.8085 80.85%
CYP inhibitory promiscuity - 0.7034 70.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5236 52.36%
Carcinogenicity (trinary) Non-required 0.6970 69.70%
Eye corrosion + 0.7798 77.98%
Eye irritation + 0.9942 99.42%
Skin irritation + 0.5707 57.07%
Skin corrosion - 0.9627 96.27%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7918 79.18%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5534 55.34%
skin sensitisation + 0.9397 93.97%
Respiratory toxicity - 0.8444 84.44%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.7250 72.50%
Nephrotoxicity + 0.7392 73.92%
Acute Oral Toxicity (c) III 0.8087 80.87%
Estrogen receptor binding - 0.8200 82.00%
Androgen receptor binding - 0.7526 75.26%
Thyroid receptor binding - 0.8308 83.08%
Glucocorticoid receptor binding - 0.9200 92.00%
Aromatase binding - 0.8034 80.34%
PPAR gamma - 0.7985 79.85%
Honey bee toxicity - 0.9376 93.76%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9752 97.52%

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
CHEMBL221 P23219 Cyclooxygenase-1 90.31% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 89.81% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.00% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.24% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 83.98% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.86% 96.09%
CHEMBL5028 O14672 ADAM10 81.68% 97.50%
CHEMBL2535 P11166 Glucose transporter 81.38% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.10% 99.17%

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.
Annona muricata

Cross-Links

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PubChem 193334
LOTUS LTS0054055
wikiData Q83042052