5-(Phenylethynyl)thiophene-2-methanol
| Internal ID | 2f528164-a16a-432b-8de7-086902dd3355 |
| Taxonomy | Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes |
| IUPAC Name | [5-(2-phenylethynyl)thiophen-2-yl]methanol |
| SMILES (Canonical) | C1=CC=C(C=C1)C#CC2=CC=C(S2)CO |
| SMILES (Isomeric) | C1=CC=C(C=C1)C#CC2=CC=C(S2)CO |
| InChI | InChI=1S/C13H10OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-9,14H,10H2 |
| InChI Key | CHABLRKWLJTUAQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H10OS |
| Molecular Weight | 214.28 g/mol |
| Exact Mass | 214.04523611 g/mol |
| Topological Polar Surface Area (TPSA) | 48.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| SCHEMBL3272432 |
| 5-(Phenylethynyl)thiophene-2-methanol |
| 92070-91-2 |
| 5-(2-phenyleth-1-ynyl)thiophene-2-methanol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6282 | 62.82% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4688 | 46.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6893 | 68.93% |
| P-glycoprotein inhibitior | - | 0.9662 | 96.62% |
| P-glycoprotein substrate | - | 0.9778 | 97.78% |
| CYP3A4 substrate | - | 0.6842 | 68.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7721 | 77.21% |
| CYP3A4 inhibition | - | 0.8879 | 88.79% |
| CYP2C9 inhibition | - | 0.6472 | 64.72% |
| CYP2C19 inhibition | + | 0.5159 | 51.59% |
| CYP2D6 inhibition | - | 0.8406 | 84.06% |
| CYP1A2 inhibition | + | 0.5842 | 58.42% |
| CYP2C8 inhibition | - | 0.6009 | 60.09% |
| CYP inhibitory promiscuity | + | 0.7412 | 74.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7117 | 71.17% |
| Carcinogenicity (trinary) | Non-required | 0.4069 | 40.69% |
| Eye corrosion | - | 0.7201 | 72.01% |
| Eye irritation | + | 0.6015 | 60.15% |
| Skin irritation | + | 0.6238 | 62.38% |
| Skin corrosion | - | 0.6818 | 68.18% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6940 | 69.40% |
| Micronuclear | - | 0.5141 | 51.41% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6275 | 62.75% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4874 | 48.74% |
| Acute Oral Toxicity (c) | III | 0.5217 | 52.17% |
| Estrogen receptor binding | + | 0.7323 | 73.23% |
| Androgen receptor binding | + | 0.6283 | 62.83% |
| Thyroid receptor binding | - | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | - | 0.5669 | 56.69% |
| Aromatase binding | + | 0.8777 | 87.77% |
| PPAR gamma | + | 0.8255 | 82.55% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8418 | 84.18% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.35% | 94.62% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 90.18% | 96.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.92% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.93% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.05% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.44% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.42% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 2822242 |
| NPASS | NPC244181 |
| LOTUS | LTS0222876 |
| wikiData | Q104958503 |