2,3-dimethyl-1H-indol-4-ol
| Internal ID | 4d7db899-2a1b-459e-8a3b-f30517835cda |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles > 3-methylindoles |
| IUPAC Name | 2,3-dimethyl-1H-indol-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO/c1-6-7(2)11-8-4-3-5-9(12)10(6)8/h3-5,11-12H,1-2H3 |
| InChI Key | GUKLAUJRBOSKNR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO |
| Molecular Weight | 161.20 g/mol |
| Exact Mass | 161.084063974 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 2,3-dimethyl-1H-indol-4-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.5759 | 57.59% |
| Blood Brain Barrier | + | 0.7129 | 71.29% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5968 | 59.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8408 | 84.08% |
| P-glycoprotein inhibitior | - | 0.9812 | 98.12% |
| P-glycoprotein substrate | - | 0.9188 | 91.88% |
| CYP3A4 substrate | - | 0.6361 | 63.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.7348 | 73.48% |
| CYP2C9 inhibition | + | 0.5879 | 58.79% |
| CYP2C19 inhibition | + | 0.6403 | 64.03% |
| CYP2D6 inhibition | + | 0.5137 | 51.37% |
| CYP1A2 inhibition | + | 0.8450 | 84.50% |
| CYP2C8 inhibition | - | 0.7742 | 77.42% |
| CYP inhibitory promiscuity | + | 0.6368 | 63.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5609 | 56.09% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.9703 | 97.03% |
| Skin irritation | - | 0.7535 | 75.35% |
| Skin corrosion | - | 0.8967 | 89.67% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6355 | 63.55% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.6910 | 69.10% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6020 | 60.20% |
| Acute Oral Toxicity (c) | III | 0.5603 | 56.03% |
| Estrogen receptor binding | - | 0.5067 | 50.67% |
| Androgen receptor binding | - | 0.5732 | 57.32% |
| Thyroid receptor binding | - | 0.6062 | 60.62% |
| Glucocorticoid receptor binding | - | 0.7603 | 76.03% |
| Aromatase binding | - | 0.7386 | 73.86% |
| PPAR gamma | - | 0.6378 | 63.78% |
| Honey bee toxicity | - | 0.9891 | 98.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4601 | 46.01% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.28% | 94.75% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 91.58% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.69% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.36% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.55% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.64% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.20% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.10% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.86% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21329281 |
| LOTUS | LTS0076999 |
| wikiData | Q105020240 |