CID 19347555
| Internal ID | 905bcf33-60b2-4f47-b2d0-21a0dc749659 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | hydron;nonanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) |
| InChI Key | BDJRBEYXGGNYIS-UHFFFAOYSA-N |
| Popularity | 63 references in papers |
| Molecular Formula | C9H16O4 |
| Molecular Weight | 188.22 g/mol |
| Exact Mass | 188.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.56 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7706 | 77.06% |
| Caco-2 | + | 0.5086 | 50.86% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8899 | 88.99% |
| OATP2B1 inhibitior | - | 0.8443 | 84.43% |
| OATP1B1 inhibitior | + | 0.9615 | 96.15% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | - | 0.9726 | 97.26% |
| P-glycoprotein substrate | - | 0.9880 | 98.80% |
| CYP3A4 substrate | - | 0.7457 | 74.57% |
| CYP2C9 substrate | + | 0.5873 | 58.73% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.9605 | 96.05% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.9376 | 93.76% |
| CYP2D6 inhibition | - | 0.9515 | 95.15% |
| CYP1A2 inhibition | - | 0.8746 | 87.46% |
| CYP2C8 inhibition | - | 0.9847 | 98.47% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6585 | 65.85% |
| Carcinogenicity (trinary) | Non-required | 0.7508 | 75.08% |
| Eye corrosion | + | 0.9448 | 94.48% |
| Eye irritation | + | 0.9671 | 96.71% |
| Skin irritation | - | 0.5881 | 58.81% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6086 | 60.86% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5039 | 50.39% |
| skin sensitisation | - | 0.9397 | 93.97% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.8495 | 84.95% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5387 | 53.87% |
| Acute Oral Toxicity (c) | III | 0.5246 | 52.46% |
| Estrogen receptor binding | - | 0.8751 | 87.51% |
| Androgen receptor binding | - | 0.9322 | 93.22% |
| Thyroid receptor binding | - | 0.8873 | 88.73% |
| Glucocorticoid receptor binding | - | 0.5544 | 55.44% |
| Aromatase binding | - | 0.8309 | 83.09% |
| PPAR gamma | - | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.9649 | 96.49% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5776 | 57.76% |
| Fish aquatic toxicity | + | 0.8273 | 82.73% |
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 | 92.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.58% | 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 | 19347555 |
| NPASS | NPC214610 |
| ChEMBL | CHEMBL1238 |