(3R)-4-chloro-3-hydroxy-4-pentenamide
| Internal ID | 5ad9b902-222c-4160-a121-ffdd02e297be |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | (3R)-4-chloro-3-hydroxypent-4-enamide |
| SMILES (Canonical) | C=C(C(CC(=O)N)O)Cl |
| SMILES (Isomeric) | C=C([C@@H](CC(=O)N)O)Cl |
| InChI | InChI=1S/C5H8ClNO2/c1-3(6)4(8)2-5(7)9/h4,8H,1-2H2,(H2,7,9)/t4-/m1/s1 |
| InChI Key | ZPKAOUXQZSVFCV-SCSAIBSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H8ClNO2 |
| Molecular Weight | 149.57 g/mol |
| Exact Mass | 149.0243562 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | - | 0.7397 | 73.97% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5231 | 52.31% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9668 | 96.68% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.9211 | 92.11% |
| P-glycoprotein inhibitior | - | 0.9739 | 97.39% |
| P-glycoprotein substrate | - | 0.9529 | 95.29% |
| CYP3A4 substrate | - | 0.6893 | 68.93% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.6505 | 65.05% |
| CYP2C9 inhibition | - | 0.7877 | 78.77% |
| CYP2C19 inhibition | - | 0.7505 | 75.05% |
| CYP2D6 inhibition | - | 0.8981 | 89.81% |
| CYP1A2 inhibition | - | 0.6463 | 64.63% |
| CYP2C8 inhibition | - | 0.9775 | 97.75% |
| CYP inhibitory promiscuity | - | 0.8149 | 81.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5332 | 53.32% |
| Carcinogenicity (trinary) | Non-required | 0.5444 | 54.44% |
| Eye corrosion | - | 0.9331 | 93.31% |
| Eye irritation | + | 0.9522 | 95.22% |
| Skin irritation | - | 0.7131 | 71.31% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7499 | 74.99% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7159 | 71.59% |
| skin sensitisation | - | 0.8907 | 89.07% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5135 | 51.35% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | - | 0.8864 | 88.64% |
| Androgen receptor binding | - | 0.8860 | 88.60% |
| Thyroid receptor binding | - | 0.8490 | 84.90% |
| Glucocorticoid receptor binding | - | 0.8573 | 85.73% |
| Aromatase binding | - | 0.8469 | 84.69% |
| PPAR gamma | - | 0.7806 | 78.06% |
| Honey bee toxicity | - | 0.7572 | 75.72% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7752 | 77.52% |
| Fish aquatic toxicity | - | 0.9108 | 91.08% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.99% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.06% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.67% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.20% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.91% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.08% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139591363 |
| LOTUS | LTS0005315 |
| wikiData | Q105380973 |