(111C)octanal
| Internal ID | ce466cac-1a66-4dd4-bdb7-d32d376a2654 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | (111C)octanal |
| SMILES (Canonical) | CCCCCCCC=O |
| SMILES (Isomeric) | CCCCCCC[11CH]=O |
| InChI | InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i8-1 |
| InChI Key | NUJGJRNETVAIRJ-COJKEBBMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H16O |
| Molecular Weight | 127.21 g/mol |
| Exact Mass | 127.1315477 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.9445 | 94.45% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3433 | 34.33% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9413 | 94.13% |
| P-glycoprotein inhibitior | - | 0.9891 | 98.91% |
| P-glycoprotein substrate | - | 0.9337 | 93.37% |
| CYP3A4 substrate | - | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7756 | 77.56% |
| CYP3A4 inhibition | - | 0.9876 | 98.76% |
| CYP2C9 inhibition | - | 0.9372 | 93.72% |
| CYP2C19 inhibition | - | 0.9645 | 96.45% |
| CYP2D6 inhibition | - | 0.9645 | 96.45% |
| CYP1A2 inhibition | + | 0.7096 | 70.96% |
| CYP2C8 inhibition | - | 0.9715 | 97.15% |
| CYP inhibitory promiscuity | - | 0.9015 | 90.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.7426 | 74.26% |
| Eye corrosion | + | 0.9967 | 99.67% |
| Eye irritation | + | 0.9887 | 98.87% |
| Skin irritation | + | 0.8808 | 88.08% |
| Skin corrosion | - | 0.8416 | 84.16% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5466 | 54.66% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6691 | 66.91% |
| skin sensitisation | + | 0.8238 | 82.38% |
| Respiratory toxicity | - | 1.0000 | 100.00% |
| Reproductive toxicity | - | 0.9584 | 95.84% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.8649 | 86.49% |
| Estrogen receptor binding | - | 0.9353 | 93.53% |
| Androgen receptor binding | - | 0.8512 | 85.12% |
| Thyroid receptor binding | - | 0.7487 | 74.87% |
| Glucocorticoid receptor binding | - | 0.8725 | 87.25% |
| Aromatase binding | - | 0.8264 | 82.64% |
| PPAR gamma | - | 0.7425 | 74.25% |
| Honey bee toxicity | - | 0.9862 | 98.62% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.8784 | 87.84% |
| Fish aquatic toxicity | + | 0.8971 | 89.71% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.51% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.17% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.42% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.30% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.25% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.79% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.28% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.14% | 89.34% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.61% | 91.81% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.42% | 86.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.91% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.76% | 90.17% |
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