Hydron;phenoxide
| Internal ID | 6242059b-787b-4814-8e96-37c3f46b8867 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | hydron;phenoxide |
| SMILES (Canonical) | [H+].C1=CC=C(C=C1)[O-] |
| SMILES (Isomeric) | [H+].C1=CC=C(C=C1)[O-] |
| InChI | InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H |
| InChI Key | ISWSIDIOOBJBQZ-UHFFFAOYSA-N |
| Popularity | 107 references in papers |
| Molecular Formula | C6H6O |
| Molecular Weight | 94.11 g/mol |
| Exact Mass | 94.041864811 g/mol |
| Topological Polar Surface Area (TPSA) | 23.10 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.9498 | 94.98% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.6762 | 67.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9511 | 95.11% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9458 | 94.58% |
| P-glycoprotein inhibitior | - | 0.9885 | 98.85% |
| P-glycoprotein substrate | - | 0.9934 | 99.34% |
| CYP3A4 substrate | - | 0.8407 | 84.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7893 | 78.93% |
| CYP3A4 inhibition | - | 0.9624 | 96.24% |
| CYP2C9 inhibition | - | 0.9341 | 93.41% |
| CYP2C19 inhibition | - | 0.8636 | 86.36% |
| CYP2D6 inhibition | - | 0.9592 | 95.92% |
| CYP1A2 inhibition | - | 0.5469 | 54.69% |
| CYP2C8 inhibition | - | 0.9038 | 90.38% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5588 | 55.88% |
| Carcinogenicity (trinary) | Non-required | 0.5196 | 51.96% |
| Eye corrosion | + | 0.9756 | 97.56% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8917 | 89.17% |
| Skin corrosion | + | 0.7341 | 73.41% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8901 | 89.01% |
| Micronuclear | - | 0.7619 | 76.19% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | + | 0.8871 | 88.71% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5645 | 56.45% |
| Acute Oral Toxicity (c) | II | 0.4742 | 47.42% |
| Estrogen receptor binding | - | 0.8656 | 86.56% |
| Androgen receptor binding | - | 0.7712 | 77.12% |
| Thyroid receptor binding | - | 0.8484 | 84.84% |
| Glucocorticoid receptor binding | - | 0.8892 | 88.92% |
| Aromatase binding | - | 0.8680 | 86.80% |
| PPAR gamma | - | 0.8454 | 84.54% |
| Honey bee toxicity | - | 0.9206 | 92.06% |
| Biodegradation | + | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.7225 | 72.25% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL2524 | P06280 | Alpha-galactosidase A |
10000 nM |
Potency |
via CMAUP
|
| CHEMBL261 | P00915 | Carbonic anhydrase I |
10200 nM 10200 nM 10200 nM 10200 nM 10200 nM 10200 nM 10200 nM 10200 nM 10200 nM |
Ki Ki Ki Ki Ki Ki Ki Ki Ki |
PMID: 26073005
PMID: 23010455 PMID: 26520662 PMID: 20674354 PMID: 20185318 PMID: 20590092 PMID: 23265898 PMID: 21282059 PMID: 24189056 |
| CHEMBL205 | P00918 | Carbonic anhydrase II |
5500 nM 5500 nM 5500 nM 5500 nM 5500 nM 5500 nM 5500 nM 5500 nM 5500 nM 5500 nM 5500 nM |
Ki Ki Ki Ki Ki Ki Ki Ki Ki Ki Ki |
PMID: 23265898
PMID: 23265903 PMID: 21282059 PMID: 26073005 PMID: 21332115 PMID: 26520662 PMID: 23010455 PMID: 20674354 PMID: 24189056 PMID: 20590092 PMID: 20185318 |
| CHEMBL2885 | P07451 | Carbonic anhydrase III |
2700 nM 2700 nM 2700 nM 2700 nM |
Ki Ki Ki Ki |
PMID: 20674354
PMID: 20590092 PMID: 20185318 PMID: 23010455 |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV |
9500 nM 9500 nM 9500 nM 9500 nM |
Ki Ki Ki Ki |
PMID: 20674354
PMID: 20590092 PMID: 20185318 PMID: 23010455 |
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX |
8800 nM 8800 nM 8800 nM 8800 nM 8800 nM 8800 nM 8800 nM 8800 nM |
Ki Ki Ki Ki Ki Ki Ki Ki |
PMID: 24189056
PMID: 23265898 PMID: 26520662 PMID: 23010455 PMID: 21282059 PMID: 20674354 PMID: 20590092 PMID: 20185318 |
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
9200 nM 9200 nM 9200 nM 9200 nM 9200 nM 9200 nM 9200 nM |
Ki Ki Ki Ki Ki Ki Ki |
PMID: 23265898
PMID: 23010455 PMID: 21282059 PMID: 20674354 PMID: 24189056 PMID: 20590092 PMID: 20185318 |
| CHEMBL3510 | Q9ULX7 | Carbonic anhydrase XIV |
11500 nM 11500 nM 11500 nM 11500 nM |
Ki Ki Ki Ki |
PMID: 23010455
PMID: 20185318 PMID: 20674354 PMID: 20590092 |
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
25118.9 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.27% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.71% | 93.81% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.52% | 94.08% |
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.
To see more specific details click the taxa you are interested in.
| PubChem | 20488062 |
| NPASS | NPC100980 |
| ChEMBL | CHEMBL14060 |