Npc203144
| Internal ID | 93bbc637-c37c-4aa0-8038-33eb19360152 |
| Taxonomy | Hydrocarbons > Polycyclic hydrocarbons |
| IUPAC Name | 3a,4,5,6,7,7a-hexahydro-1H-indene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h3,6,8-9H,1-2,4-5,7H2 |
| InChI Key | RRXKRASYPHSAPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14 |
| Molecular Weight | 122.21 g/mol |
| Exact Mass | 122.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Npc203144 |
| (1H)-3a,4,5,6,7,7a-Hexahydroindene |
| SCHEMBL34688 |
| SCHEMBL34689 |
| SCHEMBL427201 |
| SCHEMBL427202 |
| SCHEMBL2992700 |
| SCHEMBL2992703 |
| SCHEMBL3004330 |
| SCHEMBL6559850 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7085 | 70.85% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.6154 | 61.54% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9691 | 96.91% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9419 | 94.19% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.9697 | 96.97% |
| CYP3A4 substrate | - | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.7008 | 70.08% |
| CYP3A4 inhibition | - | 0.9457 | 94.57% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.8634 | 86.34% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.6106 | 61.06% |
| CYP2C8 inhibition | - | 0.9545 | 95.45% |
| CYP inhibitory promiscuity | - | 0.6462 | 64.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Warning | 0.4671 | 46.71% |
| Eye corrosion | + | 0.9461 | 94.61% |
| Eye irritation | + | 0.9785 | 97.85% |
| Skin irritation | + | 0.7657 | 76.57% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5842 | 58.42% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7157 | 71.57% |
| skin sensitisation | + | 0.8922 | 89.22% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4771 | 47.71% |
| Acute Oral Toxicity (c) | III | 0.7273 | 72.73% |
| Estrogen receptor binding | - | 0.9404 | 94.04% |
| Androgen receptor binding | - | 0.8355 | 83.55% |
| Thyroid receptor binding | - | 0.8839 | 88.39% |
| Glucocorticoid receptor binding | - | 0.8141 | 81.41% |
| Aromatase binding | - | 0.8387 | 83.87% |
| PPAR gamma | - | 0.8691 | 86.91% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9573 | 95.73% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
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