Hydron;phthalate
| Internal ID | c7f359a1-7852-4616-bfdf-d991e7535359 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | hydron;phthalate |
| SMILES (Canonical) | [H+].[H+].C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] |
| SMILES (Isomeric) | [H+].[H+].C1=CC=C(C(=C1)C(=O)[O-])C(=O)[O-] |
| InChI | InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) |
| InChI Key | XNGIFLGASWRNHJ-UHFFFAOYSA-N |
| Popularity | 58 references in papers |
| Molecular Formula | C8H6O4 |
| Molecular Weight | 166.13 g/mol |
| Exact Mass | 166.02660867 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9168 | 91.68% |
| Caco-2 | + | 0.6084 | 60.84% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8941 | 89.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9730 | 97.30% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9708 | 97.08% |
| P-glycoprotein inhibitior | - | 0.9849 | 98.49% |
| P-glycoprotein substrate | - | 0.9947 | 99.47% |
| CYP3A4 substrate | - | 0.8228 | 82.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8732 | 87.32% |
| CYP3A4 inhibition | - | 0.9769 | 97.69% |
| CYP2C9 inhibition | - | 0.9482 | 94.82% |
| CYP2C19 inhibition | - | 0.9224 | 92.24% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.8135 | 81.35% |
| CYP2C8 inhibition | - | 0.9387 | 93.87% |
| CYP inhibitory promiscuity | - | 0.9590 | 95.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5337 | 53.37% |
| Carcinogenicity (trinary) | Non-required | 0.7570 | 75.70% |
| Eye corrosion | + | 0.6081 | 60.81% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7759 | 77.59% |
| Skin corrosion | - | 0.7110 | 71.10% |
| Ames mutagenesis | - | 0.8070 | 80.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9394 | 93.94% |
| Micronuclear | - | 0.6626 | 66.26% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | + | 0.5312 | 53.12% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6438 | 64.38% |
| Acute Oral Toxicity (c) | IV | 0.6860 | 68.60% |
| Estrogen receptor binding | - | 0.8939 | 89.39% |
| Androgen receptor binding | - | 0.7617 | 76.17% |
| Thyroid receptor binding | - | 0.7533 | 75.33% |
| Glucocorticoid receptor binding | - | 0.8164 | 81.64% |
| Aromatase binding | - | 0.8539 | 85.39% |
| PPAR gamma | - | 0.5111 | 51.11% |
| Honey bee toxicity | - | 0.9681 | 96.81% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.08% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.19% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 18183610 |
| NPASS | NPC282895 |
| ChEMBL | CHEMBL1045 |