(3R)-2,3-dimethylpent-1-ene
| Internal ID | fa03146b-9f7f-463c-9dba-0a0a5219b20e |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (3R)-2,3-dimethylpent-1-ene |
| SMILES (Canonical) | CCC(C)C(=C)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=C)C |
| InChI | InChI=1S/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3/t7-/m1/s1 |
| InChI Key | LIMAEKMEXJTSNI-SSDOTTSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H14 |
| Molecular Weight | 98.19 g/mol |
| Exact Mass | 98.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.6221 | 62.21% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4192 | 41.92% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.9208 | 92.08% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9017 | 90.17% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.9397 | 93.97% |
| CYP3A4 substrate | - | 0.7870 | 78.70% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.7415 | 74.15% |
| CYP3A4 inhibition | - | 0.9131 | 91.31% |
| CYP2C9 inhibition | - | 0.8950 | 89.50% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.8941 | 89.41% |
| CYP1A2 inhibition | - | 0.7699 | 76.99% |
| CYP2C8 inhibition | - | 0.9892 | 98.92% |
| CYP inhibitory promiscuity | - | 0.6190 | 61.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Warning | 0.5313 | 53.13% |
| Eye corrosion | + | 0.8591 | 85.91% |
| Eye irritation | + | 0.9857 | 98.57% |
| Skin irritation | + | 0.7879 | 78.79% |
| Skin corrosion | - | 0.9009 | 90.09% |
| Ames mutagenesis | - | 0.8823 | 88.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7476 | 74.76% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.7677 | 76.77% |
| skin sensitisation | + | 0.9148 | 91.48% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5713 | 57.13% |
| Estrogen receptor binding | - | 0.9076 | 90.76% |
| Androgen receptor binding | - | 0.9221 | 92.21% |
| Thyroid receptor binding | - | 0.8777 | 87.77% |
| Glucocorticoid receptor binding | - | 0.9320 | 93.20% |
| Aromatase binding | - | 0.8556 | 85.56% |
| PPAR gamma | - | 0.8921 | 89.21% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.40% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.62% | 87.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.28% | 83.82% |
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