para-Iodoamphetamine
| Internal ID | 5510f8cc-bca4-4920-ab42-2404c7e66400 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | 1-(4-iodophenyl)propan-2-amine |
| SMILES (Canonical) | CC(CC1=CC=C(C=C1)I)N |
| SMILES (Isomeric) | CC(CC1=CC=C(C=C1)I)N |
| InChI | InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3 |
| InChI Key | VZPKOWYCGWOYRF-UHFFFAOYSA-N |
| Popularity | 170 references in papers |
| Molecular Formula | C9H12IN |
| Molecular Weight | 261.10 g/mol |
| Exact Mass | 261.00145 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| p-IODOAMPHETAMINE |
| 4-iodoamphetamine |
| 21894-72-4 |
| C4UL3HTE7T |
| CHEMBL6368 |
| 2-(4-Iodo-phenyl)-1-methyl-ethylamine |
| 1-(4-iodophenyl)propan-2-amine |
| UNII-C4UL3HTE7T |
| (I123)-Iodoamphetamine |
| SCHEMBL166055 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.9356 | 93.56% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.9029 | 90.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9656 | 96.56% |
| OATP1B3 inhibitior | + | 0.9539 | 95.39% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein inhibitior | - | 0.9931 | 99.31% |
| P-glycoprotein substrate | - | 0.8560 | 85.60% |
| CYP3A4 substrate | - | 0.7784 | 77.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5488 | 54.88% |
| CYP3A4 inhibition | - | 0.6966 | 69.66% |
| CYP2C9 inhibition | - | 0.8588 | 85.88% |
| CYP2C19 inhibition | - | 0.8587 | 85.87% |
| CYP2D6 inhibition | + | 0.7499 | 74.99% |
| CYP1A2 inhibition | + | 0.9131 | 91.31% |
| CYP2C8 inhibition | - | 0.9680 | 96.80% |
| CYP inhibitory promiscuity | - | 0.7982 | 79.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5238 | 52.38% |
| Carcinogenicity (trinary) | Non-required | 0.7822 | 78.22% |
| Eye corrosion | - | 0.9732 | 97.32% |
| Eye irritation | - | 0.9691 | 96.91% |
| Skin irritation | + | 0.7519 | 75.19% |
| Skin corrosion | + | 0.6416 | 64.16% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6843 | 68.43% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5226 | 52.26% |
| skin sensitisation | + | 0.6337 | 63.37% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7183 | 71.83% |
| Acute Oral Toxicity (c) | I | 0.5686 | 56.86% |
| Estrogen receptor binding | - | 0.9101 | 91.01% |
| Androgen receptor binding | - | 0.7062 | 70.62% |
| Thyroid receptor binding | - | 0.7576 | 75.76% |
| Glucocorticoid receptor binding | - | 0.7875 | 78.75% |
| Aromatase binding | - | 0.7726 | 77.26% |
| PPAR gamma | - | 0.8274 | 82.74% |
| Honey bee toxicity | - | 0.9438 | 94.38% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8598 | 85.98% |
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 | 96.31% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 96.16% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.08% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.46% | 97.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.51% | 93.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.07% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.59% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.83% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.76% | 93.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.31% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 123870 |
| LOTUS | LTS0172901 |
| wikiData | Q229986 |