CID 23322899
| Internal ID | bbc55880-faf1-4f41-b9d3-2fa5c78379c6 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | hydron;pentanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) |
| InChI Key | JFCQEDHGNNZCLN-UHFFFAOYSA-N |
| Popularity | 73 references in papers |
| Molecular Formula | C5H8O4 |
| Molecular Weight | 132.11 g/mol |
| Exact Mass | 132.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7476 | 74.76% |
| Caco-2 | - | 0.5514 | 55.14% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8675 | 86.75% |
| OATP2B1 inhibitior | - | 0.8370 | 83.70% |
| OATP1B1 inhibitior | + | 0.9518 | 95.18% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein inhibitior | - | 0.9913 | 99.13% |
| P-glycoprotein substrate | - | 0.9902 | 99.02% |
| CYP3A4 substrate | - | 0.7576 | 75.76% |
| CYP2C9 substrate | + | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.9636 | 96.36% |
| CYP2C9 inhibition | - | 0.9135 | 91.35% |
| CYP2C19 inhibition | - | 0.9434 | 94.34% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.8567 | 85.67% |
| CYP2C8 inhibition | - | 0.9853 | 98.53% |
| CYP inhibitory promiscuity | - | 0.9793 | 97.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5985 | 59.85% |
| Carcinogenicity (trinary) | Non-required | 0.7228 | 72.28% |
| Eye corrosion | + | 0.9712 | 97.12% |
| Eye irritation | + | 0.9922 | 99.22% |
| Skin irritation | + | 0.5373 | 53.73% |
| Skin corrosion | + | 0.5913 | 59.13% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7626 | 76.26% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9367 | 93.67% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5509 | 55.09% |
| Acute Oral Toxicity (c) | III | 0.5962 | 59.62% |
| Estrogen receptor binding | - | 0.9722 | 97.22% |
| Androgen receptor binding | - | 0.9549 | 95.49% |
| Thyroid receptor binding | - | 0.9386 | 93.86% |
| Glucocorticoid receptor binding | - | 0.8287 | 82.87% |
| Aromatase binding | - | 0.8761 | 87.61% |
| PPAR gamma | - | 0.9136 | 91.36% |
| Honey bee toxicity | - | 0.9588 | 95.88% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.5560 | 55.60% |
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 | 90.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.01% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.09% | 94.45% |
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.
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| There are no matching plants. |
| PubChem | 23322899 |
| NPASS | NPC125575 |
| ChEMBL | CHEMBL1162495 |