1-Pentene n-pentane
| Internal ID | 8539fb7d-5815-46fe-b0b7-fa512c3c733d |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons |
| IUPAC Name | pentane;pent-1-ene |
| SMILES (Canonical) | CCCCC.CCCC=C |
| SMILES (Isomeric) | CCCCC.CCCC=C |
| InChI | InChI=1S/C5H12.C5H10/c2*1-3-5-4-2/h3-5H2,1-2H3;3H,1,4-5H2,2H3 |
| InChI Key | ODNTYCQMAAGQTQ-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C10H22 |
| Molecular Weight | 142.28 g/mol |
| Exact Mass | 142.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Npc20764 |
| pentene pentane |
| 1-pentene n-pentane |
| SCHEMBL11699698 |
| ODNTYCQMAAGQTQ-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.9665 | 96.65% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.3928 | 39.28% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | - | 0.9533 | 95.33% |
| CYP3A4 substrate | - | 0.7227 | 72.27% |
| CYP2C9 substrate | - | 0.8315 | 83.15% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.9671 | 96.71% |
| CYP2C9 inhibition | - | 0.9255 | 92.55% |
| CYP2C19 inhibition | - | 0.9086 | 90.86% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.6815 | 68.15% |
| CYP2C8 inhibition | - | 0.9396 | 93.96% |
| CYP inhibitory promiscuity | - | 0.7335 | 73.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5011 | 50.11% |
| Eye corrosion | + | 0.9340 | 93.40% |
| Eye irritation | + | 0.9946 | 99.46% |
| Skin irritation | + | 0.7881 | 78.81% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6923 | 69.23% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6449 | 64.49% |
| skin sensitisation | + | 0.8987 | 89.87% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6921 | 69.21% |
| Acute Oral Toxicity (c) | III | 0.6278 | 62.78% |
| Estrogen receptor binding | - | 0.9226 | 92.26% |
| Androgen receptor binding | - | 0.9028 | 90.28% |
| Thyroid receptor binding | - | 0.8751 | 87.51% |
| Glucocorticoid receptor binding | - | 0.8990 | 89.90% |
| Aromatase binding | - | 0.8672 | 86.72% |
| PPAR gamma | - | 0.9082 | 90.82% |
| Honey bee toxicity | - | 0.9625 | 96.25% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6352 | 63.52% |
| Fish aquatic toxicity | + | 0.9627 | 96.27% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.08% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.02% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 86.75% | 85.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.58% | 87.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.09% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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