4-azaniumylphenolate
| Internal ID | 5ad523f4-8f03-49a0-bd42-11451ea6b840 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Aniline and substituted anilines |
| IUPAC Name | 4-azaniumylphenolate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 |
| InChI Key | PLIKAWJENQZMHA-UHFFFAOYSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C6H7NO |
| Molecular Weight | 109.13 g/mol |
| Exact Mass | 109.052763847 g/mol |
| Topological Polar Surface Area (TPSA) | 50.70 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.9536 | 95.36% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.3808 | 38.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9502 | 95.02% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.9715 | 97.15% |
| CYP3A4 substrate | - | 0.8077 | 80.77% |
| CYP2C9 substrate | - | 0.8155 | 81.55% |
| CYP2D6 substrate | - | 0.7469 | 74.69% |
| CYP3A4 inhibition | - | 0.9496 | 94.96% |
| CYP2C9 inhibition | - | 0.8823 | 88.23% |
| CYP2C19 inhibition | - | 0.7206 | 72.06% |
| CYP2D6 inhibition | - | 0.8488 | 84.88% |
| CYP1A2 inhibition | - | 0.5600 | 56.00% |
| CYP2C8 inhibition | - | 0.9624 | 96.24% |
| CYP inhibitory promiscuity | - | 0.7325 | 73.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5853 | 58.53% |
| Carcinogenicity (trinary) | Non-required | 0.5834 | 58.34% |
| Eye corrosion | + | 0.6288 | 62.88% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7487 | 74.87% |
| Skin corrosion | - | 0.7250 | 72.50% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8787 | 87.87% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | + | 0.4944 | 49.44% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4539 | 45.39% |
| Acute Oral Toxicity (c) | III | 0.6635 | 66.35% |
| Estrogen receptor binding | - | 0.6023 | 60.23% |
| Androgen receptor binding | + | 0.7319 | 73.19% |
| Thyroid receptor binding | - | 0.7290 | 72.90% |
| Glucocorticoid receptor binding | - | 0.8304 | 83.04% |
| Aromatase binding | - | 0.7555 | 75.55% |
| PPAR gamma | - | 0.5519 | 55.19% |
| Honey bee toxicity | - | 0.8633 | 86.33% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.3970 | 39.70% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.50% | 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 | 13283155 |
| NPASS | NPC70201 |
| ChEMBL | CHEMBL1142 |