Ethyl 2-Methoxybenzoate

Details

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Internal ID 45c4801c-63b5-47c2-9a19-4c774b860a67
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives
IUPAC Name ethyl 2-methoxybenzoate
SMILES (Canonical) CCOC(=O)C1=CC=CC=C1OC
SMILES (Isomeric) CCOC(=O)C1=CC=CC=C1OC
InChI InChI=1S/C10H12O3/c1-3-13-10(11)8-6-4-5-7-9(8)12-2/h4-7H,3H2,1-2H3
InChI Key FNODWEPAWIJGPM-UHFFFAOYSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C10H12O3
Molecular Weight 180.20 g/mol
Exact Mass 180.078644241 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 2.40
Atomic LogP (AlogP) 1.87
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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7335-26-4
Ethyl o-anisate
2-Methoxybenzoic acid ethyl ester
Benzoic acid, 2-methoxy-, ethyl ester
Ethyl o-methoxybenzoate
Ethyl ortho-anisate
o-Anisic acid, ethyl ester
2-methoxy-benzoic acid ethyl ester
DTXSID9047126
UNII-1OB313918P
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ethyl 2-Methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.9049 90.49%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.8143 81.43%
Subcellular localzation Mitochondria 0.9351 93.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9540 95.40%
OATP1B3 inhibitior + 0.9874 98.74%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.7557 75.57%
P-glycoprotein inhibitior - 0.9815 98.15%
P-glycoprotein substrate - 0.9543 95.43%
CYP3A4 substrate - 0.5833 58.33%
CYP2C9 substrate - 0.7857 78.57%
CYP2D6 substrate - 0.8192 81.92%
CYP3A4 inhibition - 0.9676 96.76%
CYP2C9 inhibition - 0.8988 89.88%
CYP2C19 inhibition - 0.5651 56.51%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition + 0.8184 81.84%
CYP2C8 inhibition + 0.4598 45.98%
CYP inhibitory promiscuity - 0.5421 54.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6632 66.32%
Carcinogenicity (trinary) Non-required 0.6533 65.33%
Eye corrosion - 0.5939 59.39%
Eye irritation + 0.9791 97.91%
Skin irritation + 0.5137 51.37%
Skin corrosion - 0.9768 97.68%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5861 58.61%
Micronuclear - 0.7260 72.60%
Hepatotoxicity + 0.6370 63.70%
skin sensitisation - 0.6633 66.33%
Respiratory toxicity - 0.9222 92.22%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.6456 64.56%
Acute Oral Toxicity (c) III 0.8603 86.03%
Estrogen receptor binding - 0.7634 76.34%
Androgen receptor binding - 0.7666 76.66%
Thyroid receptor binding - 0.8594 85.94%
Glucocorticoid receptor binding - 0.9593 95.93%
Aromatase binding - 0.8200 82.00%
PPAR gamma - 0.8561 85.61%
Honey bee toxicity - 0.9549 95.49%
Biodegradation + 0.7000 70.00%
Crustacea aquatic toxicity - 0.6955 69.55%
Fish aquatic toxicity + 0.9446 94.46%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.60% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.23% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.19% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.67% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.65% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 88.39% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.93% 96.00%
CHEMBL2321614 Q9NPC2 Potassium channel subfamily K member 9 83.12% 80.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.04% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.20% 89.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.75% 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.
Aconitum fischeri
Apocynum androsaemifolium
Espeletia grandiflora
Huperzia yunnanensis
Hyacinthus orientalis
Lagascea mollis
Pulmonaria mollis
Rosa rugosa
Tetracera alnifolia

Cross-Links

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PubChem 81784
NPASS NPC217423