NPs Basic Information
|
Name |
Bicyclo[5.2.0]nonane, 2-methylene-4,8,8-trimethyl-4-vinyl-
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
4-ethenyl-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane
|
|
| SMILES |
CC1(CC2C1CCC(CC2=C)(C)C=C)C
|
|
| InChI |
InChI=1S/C15H24/c1-6-15(5)8-7-13-12(11(2)9-15)10-14(13,3)4/h6,12-13H,1-2,7-10H2,3-5H3
|
|
| InChIKey |
FITHEODIIYWPLM-UHFFFAOYSA-N
|
|
| Synonyms |
2-methylene-4,8,8-trimethyl-4-vinyl-bicyclo[5.2.0]nonane; 4,8,8-Trimethyl-2-methylene-4-vinylbicyclo[5.2.0]nonane #; Bicyclo[5.2.0]nonane, 2-methylene-4,8,8-trimethyl-4-vinyl-
|
|
| CAS | NA | |
| PubChem CID | 564746 | |
| 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: | 204.35 | ALogp: | 5.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.524 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.622 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.207 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.126 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.81 | Plasma Protein Binding (PPB): | 87.50% |
| Volume Distribution (VD): | 1.605 | Fu: | 7.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.16 | CYP1A2-substrate: | 0.497 |
| CYP2C19-inhibitor: | 0.275 | CYP2C19-substrate: | 0.935 |
| CYP2C9-inhibitor: | 0.301 | CYP2C9-substrate: | 0.55 |
| CYP2D6-inhibitor: | 0.134 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.841 | CYP3A4-substrate: | 0.415 |
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ADMET: Excretion
| Clearance (CL): | 4.434 | Half-life (T1/2): | 0.054 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.081 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.088 | Maximum Recommended Daily Dose: | 0.205 |
| Skin Sensitization: | 0.131 | Carcinogencity: | 0.075 |
| Eye Corrosion: | 0.124 | Eye Irritation: | 0.782 |
| Respiratory Toxicity: | 0.426 |
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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 | ||
| ENC001469 |  |
0.527 | D0H1QY |  |
0.278 | ||
| ENC001279 |  |
0.509 | D0Q6NZ |  |
0.247 | ||
| ENC001630 |  |
0.446 | D0V8HA |  |
0.241 | ||
| ENC001826 |  |
0.446 | D0L2LS |  |
0.235 | ||
| ENC001565 |  |
0.446 | D0Z1XD |  |
0.232 | ||
| ENC001563 |  |
0.446 | D0U3GL |  |
0.232 | ||
| ENC001663 |  |
0.397 | D0D2VS |  |
0.232 | ||
| ENC002543 |  |
0.373 | D08QKJ |  |
0.227 | ||
| ENC002256 |  |
0.361 | D0G8BV |  |
0.224 | ||
| ENC002141 |  |
0.343 | D06CGB |  |
0.221 | ||