Monomethyl phthalate
| Internal ID | 8ef5e56a-d801-45a8-a8d8-debdaa77e9c7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | 2-methoxycarbonylbenzoic acid |
| SMILES (Canonical) | COC(=O)C1=CC=CC=C1C(=O)O |
| SMILES (Isomeric) | COC(=O)C1=CC=CC=C1C(=O)O |
| InChI | InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11) |
| InChI Key | FNJSWIPFHMKRAT-UHFFFAOYSA-N |
| Popularity | 280 references in papers |
| Molecular Formula | C9H8O4 |
| Molecular Weight | 180.16 g/mol |
| Exact Mass | 180.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 4376-18-5 |
| Methyl hydrogen phthalate |
| MONOMETHYL PHTHALATE |
| 1,2-Benzenedicarboxylic acid, monomethyl ester |
| o-(Methoxycarbonyl)benzoic acid |
| Phthalic acid, monomethyl ester |
| Monomethyl 1,2-benzenedicarboxylate |
| 2STT6D18JR |
| DTXSID9040001 |
| NSC-8281 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.9227 | 92.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9610 | 96.10% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9853 | 98.53% |
| CYP3A4 substrate | - | 0.7731 | 77.31% |
| CYP2C9 substrate | - | 0.7613 | 76.13% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.9852 | 98.52% |
| CYP2C9 inhibition | - | 0.9636 | 96.36% |
| CYP2C19 inhibition | - | 0.9616 | 96.16% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.8902 | 89.02% |
| CYP2C8 inhibition | - | 0.7864 | 78.64% |
| CYP inhibitory promiscuity | - | 0.9712 | 97.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5690 | 56.90% |
| Carcinogenicity (trinary) | Non-required | 0.7437 | 74.37% |
| Eye corrosion | - | 0.5827 | 58.27% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.5505 | 55.05% |
| Skin corrosion | - | 0.8646 | 86.46% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8520 | 85.20% |
| Micronuclear | - | 0.6726 | 67.26% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.6983 | 69.83% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7166 | 71.66% |
| Acute Oral Toxicity (c) | IV | 0.5671 | 56.71% |
| Estrogen receptor binding | - | 0.7706 | 77.06% |
| Androgen receptor binding | - | 0.7662 | 76.62% |
| Thyroid receptor binding | - | 0.7973 | 79.73% |
| Glucocorticoid receptor binding | - | 0.9263 | 92.63% |
| Aromatase binding | - | 0.9158 | 91.58% |
| PPAR gamma | - | 0.7127 | 71.27% |
| Honey bee toxicity | - | 0.9741 | 97.41% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | + | 0.9577 | 95.77% |
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 | 91.46% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.33% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.56% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.22% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.01% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.79% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.20% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.05% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.72% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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