(4R)-3,3,5,5-tetrachloro-4-hydroxy-2-(trichloromethyl)cyclopentene-1-carbaldehyde
| Internal ID | efd1e081-cabf-429c-9f01-c7351f41d62c |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | (4R)-3,3,5,5-tetrachloro-4-hydroxy-2-(trichloromethyl)cyclopentene-1-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H3Cl7O2/c8-5(9)2(1-15)3(7(12,13)14)6(10,11)4(5)16/h1,4,16H/t4-/m1/s1 |
| InChI Key | DXCKXLJBDSYGTI-SCSAIBSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H3Cl7O2 |
| Molecular Weight | 367.30 g/mol |
| Exact Mass | 365.792323 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6419 | 64.19% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8485 | 84.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8867 | 88.67% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8696 | 86.96% |
| P-glycoprotein inhibitior | - | 0.9428 | 94.28% |
| P-glycoprotein substrate | - | 0.9533 | 95.33% |
| CYP3A4 substrate | - | 0.5538 | 55.38% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8057 | 80.57% |
| CYP3A4 inhibition | - | 0.8455 | 84.55% |
| CYP2C9 inhibition | - | 0.7278 | 72.78% |
| CYP2C19 inhibition | - | 0.5723 | 57.23% |
| CYP2D6 inhibition | - | 0.8628 | 86.28% |
| CYP1A2 inhibition | - | 0.8238 | 82.38% |
| CYP2C8 inhibition | - | 0.9532 | 95.32% |
| CYP inhibitory promiscuity | - | 0.8176 | 81.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6379 | 63.79% |
| Carcinogenicity (trinary) | Non-required | 0.4849 | 48.49% |
| Eye corrosion | + | 0.6576 | 65.76% |
| Eye irritation | + | 0.7131 | 71.31% |
| Skin irritation | + | 0.7031 | 70.31% |
| Skin corrosion | + | 0.5554 | 55.54% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7879 | 78.79% |
| Micronuclear | - | 0.6219 | 62.19% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.7562 | 75.62% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6118 | 61.18% |
| Acute Oral Toxicity (c) | III | 0.8324 | 83.24% |
| Estrogen receptor binding | - | 0.7699 | 76.99% |
| Androgen receptor binding | - | 0.7971 | 79.71% |
| Thyroid receptor binding | - | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | - | 0.7196 | 71.96% |
| Aromatase binding | - | 0.7331 | 73.31% |
| PPAR gamma | + | 0.5726 | 57.26% |
| Honey bee toxicity | - | 0.7070 | 70.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8994 | 89.94% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.82% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 92462490 |
| LOTUS | LTS0166432 |
| wikiData | Q105104592 |