NPs Basic Information
|
Name |
Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-
|
| Molecular Formula | C12H18 | |
| IUPAC Name* |
1,2,3,6-tetramethylbicyclo[2.2.2]octa-2,5-diene
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|
| SMILES |
CC1=CC2CCC1(C(=C2C)C)C
|
|
| InChI |
InChI=1S/C12H18/c1-8-7-11-5-6-12(8,4)10(3)9(11)2/h7,11H,5-6H2,1-4H3
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|
| InChIKey |
AKVHDXDXXNIQJW-UHFFFAOYSA-N
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|
| Synonyms |
Bicyclo[2.2.2]octa-2,5-diene, 1,2,3,6-tetramethyl-; 62338-43-6; 1,2,3,6-Tetramethylbicyclo[2.2.2]octa-2,5-diene; DTXSID20343527; 1,2,3,6-tetramethyl-bicyclo[2.2.2]octa-2,5-diene; 1,2,3,6-Tetramethylbicyclo[2.2.2]octa-2,5-diene #
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|
| CAS | 62338-43-6 | |
| PubChem CID | 590286 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 162.27 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 12 | QED Weighted: | 0.463 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.504 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.718 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.449 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.185 | Plasma Protein Binding (PPB): | 96.79% |
| Volume Distribution (VD): | 5.05 | Fu: | 3.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.224 | CYP1A2-substrate: | 0.849 |
| CYP2C19-inhibitor: | 0.433 | CYP2C19-substrate: | 0.947 |
| CYP2C9-inhibitor: | 0.117 | CYP2C9-substrate: | 0.402 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.517 |
| CYP3A4-inhibitor: | 0.41 | CYP3A4-substrate: | 0.608 |
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ADMET: Excretion
| Clearance (CL): | 11.999 | Half-life (T1/2): | 0.184 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.344 |
| Drug-inuced Liver Injury (DILI): | 0.263 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.161 | Maximum Recommended Daily Dose: | 0.072 |
| Skin Sensitization: | 0.066 | Carcinogencity: | 0.265 |
| Eye Corrosion: | 0.088 | Eye Irritation: | 0.316 |
| Respiratory Toxicity: | 0.872 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001316 |  |
0.304 | D0K7LU |  |
0.227 | ||
| ENC002652 |  |
0.281 | D0H1QY |  |
0.220 | ||
| ENC002065 |  |
0.271 | D0A2AJ |  |
0.206 | ||
| ENC005928 |  |
0.262 | D04GJN |  |
0.205 | ||
| ENC001135 |  |
0.259 | D0P1FO |  |
0.200 | ||
| ENC000339 |  |
0.259 | D0V2JK |  |
0.191 | ||
| ENC001824 |  |
0.259 | D0WO8W |  |
0.188 | ||
| ENC001739 |  |
0.259 | D06XWB |  |
0.188 | ||
| ENC002199 |  |
0.259 | D07QKN |  |
0.185 | ||
| ENC001072 |  |
0.259 | D0V8HA |  |
0.185 | ||