3,6-Dimethylphenanthrene
| Internal ID | f6b3babe-ec2b-4034-a4f2-9ffe4bbcd967 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | 3,6-dimethylphenanthrene |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C=CC3=C2C=C(C=C3)C |
| InChI | InChI=1S/C16H14/c1-11-3-5-13-7-8-14-6-4-12(2)10-16(14)15(13)9-11/h3-10H,1-2H3 |
| InChI Key | OMIBPZBOAJFEJS-UHFFFAOYSA-N |
| Popularity | 69 references in papers |
| Molecular Formula | C16H14 |
| Molecular Weight | 206.28 g/mol |
| Exact Mass | 206.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 1576-67-6 |
| Phenanthrene, 3,6-dimethyl- |
| CCRIS 5483 |
| EINECS 216-409-4 |
| NSC 60070 |
| UNII-25Y8J5A29M |
| 25Y8J5A29M |
| NSC-60070 |
| 3,6-Dimethyl-phenanthrene |
| DTXSID9052682 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.9329 | 93.29% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.8360 | 83.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9606 | 96.06% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8176 | 81.76% |
| P-glycoprotein inhibitior | - | 0.8803 | 88.03% |
| P-glycoprotein substrate | - | 0.9804 | 98.04% |
| CYP3A4 substrate | - | 0.7871 | 78.71% |
| CYP2C9 substrate | - | 0.8375 | 83.75% |
| CYP2D6 substrate | - | 0.6845 | 68.45% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.9412 | 94.12% |
| CYP2C19 inhibition | - | 0.8671 | 86.71% |
| CYP2D6 inhibition | - | 0.8842 | 88.42% |
| CYP1A2 inhibition | + | 0.5723 | 57.23% |
| CYP2C8 inhibition | - | 0.9529 | 95.29% |
| CYP inhibitory promiscuity | - | 0.5588 | 55.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Warning | 0.4226 | 42.26% |
| Eye corrosion | + | 0.4873 | 48.73% |
| Eye irritation | + | 0.9629 | 96.29% |
| Skin irritation | + | 0.7638 | 76.38% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | + | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3941 | 39.41% |
| Micronuclear | - | 0.6753 | 67.53% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.9127 | 91.27% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6293 | 62.93% |
| Acute Oral Toxicity (c) | II | 0.5992 | 59.92% |
| Estrogen receptor binding | + | 0.9388 | 93.88% |
| Androgen receptor binding | + | 0.7945 | 79.45% |
| Thyroid receptor binding | + | 0.6737 | 67.37% |
| Glucocorticoid receptor binding | + | 0.8131 | 81.31% |
| Aromatase binding | + | 0.8710 | 87.10% |
| PPAR gamma | - | 0.4943 | 49.43% |
| Honey bee toxicity | - | 0.9822 | 98.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.9400 | 94.00% |
| Fish aquatic toxicity | + | 0.9793 | 97.93% |
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 | 87.61% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.85% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.64% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.47% | 93.65% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.44% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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