Octadecylradical
| Internal ID | d4a4886b-4186-42d7-8ef5-43eb567dcc1b |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons |
| IUPAC Name | |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC[CH2] |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCC[CH2] |
| InChI | InChI=1S/C18H37/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1,3-18H2,2H3 |
| InChI Key | MDLWEBWGXACWGE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H37 |
| Molecular Weight | 253.50 g/mol |
| Exact Mass | 253.289526180 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 7.08 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| OCTADECYL DERIVATIZED SILICA |
| 66369-14-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.9509 | 95.09% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5667 | 56.67% |
| OATP2B1 inhibitior | - | 0.8477 | 84.77% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7022 | 70.22% |
| P-glycoprotein inhibitior | - | 0.9102 | 91.02% |
| P-glycoprotein substrate | - | 0.9206 | 92.06% |
| CYP3A4 substrate | - | 0.7229 | 72.29% |
| CYP2C9 substrate | - | 0.8415 | 84.15% |
| CYP2D6 substrate | - | 0.7215 | 72.15% |
| CYP3A4 inhibition | - | 0.9898 | 98.98% |
| CYP2C9 inhibition | - | 0.9317 | 93.17% |
| CYP2C19 inhibition | - | 0.9498 | 94.98% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.5392 | 53.92% |
| CYP2C8 inhibition | - | 0.9483 | 94.83% |
| CYP inhibitory promiscuity | - | 0.7857 | 78.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6082 | 60.82% |
| Eye corrosion | + | 0.9966 | 99.66% |
| Eye irritation | + | 0.9969 | 99.69% |
| Skin irritation | + | 0.9227 | 92.27% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7042 | 70.42% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.8476 | 84.76% |
| skin sensitisation | + | 0.9418 | 94.18% |
| Respiratory toxicity | - | 1.0000 | 100.00% |
| Reproductive toxicity | - | 0.8472 | 84.72% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.6892 | 68.92% |
| Acute Oral Toxicity (c) | III | 0.6772 | 67.72% |
| Estrogen receptor binding | - | 0.8344 | 83.44% |
| Androgen receptor binding | - | 0.8473 | 84.73% |
| Thyroid receptor binding | - | 0.7424 | 74.24% |
| Glucocorticoid receptor binding | - | 0.9303 | 93.03% |
| Aromatase binding | - | 0.8029 | 80.29% |
| PPAR gamma | - | 0.6625 | 66.25% |
| Honey bee toxicity | - | 0.9802 | 98.02% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.8769 | 87.69% |
| Fish aquatic toxicity | + | 0.9745 | 97.45% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.47% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.15% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.91% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.90% | 85.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.81% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.38% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.08% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.84% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.63% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.65% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.38% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 83.78% | 89.76% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.50% | 93.31% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.31% | 95.17% |
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compound!
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