Npc178565
| Internal ID | 5a31125f-1a90-4486-a6da-db337cfb0828 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Cycloalkenes |
| IUPAC Name | 5-tert-butylcyclopenta-1,3-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14/c1-9(2,3)8-6-4-5-7-8/h4-8H,1-3H3 |
| InChI Key | ZATNUISQHWOHHK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H14 |
| Molecular Weight | 122.21 g/mol |
| Exact Mass | 122.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL819796 |
| SCHEMBL4830192 |
| SCHEMBL8215570 |
| Npc178565 |
| 2-cyclopentadienyl-2-methyl propane |
| 5-tert-Butyl-1,3-cyclopentadiene # |
| AKOS006273664 |
| 1,3-Cyclopentadiene, 5-(1,1-dimethylethyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.8321 | 83.21% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.6286 | 62.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9655 | 96.55% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9078 | 90.78% |
| P-glycoprotein inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein substrate | - | 0.9688 | 96.88% |
| CYP3A4 substrate | - | 0.7179 | 71.79% |
| CYP2C9 substrate | - | 0.6194 | 61.94% |
| CYP2D6 substrate | - | 0.8240 | 82.40% |
| CYP3A4 inhibition | - | 0.8583 | 85.83% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.9213 | 92.13% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.8879 | 88.79% |
| CYP2C8 inhibition | - | 0.9734 | 97.34% |
| CYP inhibitory promiscuity | - | 0.7548 | 75.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5317 | 53.17% |
| Carcinogenicity (trinary) | Warning | 0.5270 | 52.70% |
| Eye corrosion | + | 0.9587 | 95.87% |
| Eye irritation | + | 0.9807 | 98.07% |
| Skin irritation | + | 0.8243 | 82.43% |
| Skin corrosion | - | 0.8470 | 84.70% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6907 | 69.07% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.8052 | 80.52% |
| skin sensitisation | + | 0.8729 | 87.29% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5378 | 53.78% |
| Nephrotoxicity | + | 0.5128 | 51.28% |
| Acute Oral Toxicity (c) | III | 0.8537 | 85.37% |
| Estrogen receptor binding | - | 0.9220 | 92.20% |
| Androgen receptor binding | - | 0.8440 | 84.40% |
| Thyroid receptor binding | - | 0.8593 | 85.93% |
| Glucocorticoid receptor binding | - | 0.8555 | 85.55% |
| Aromatase binding | - | 0.9146 | 91.46% |
| PPAR gamma | - | 0.8897 | 88.97% |
| Honey bee toxicity | - | 0.6332 | 63.32% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8565 | 85.65% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.12% | 96.09% |
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