NPs Basic Information
|
Name |
Bicyclo[5.2.0] nonan
|
| Molecular Formula | C9H16 | |
| IUPAC Name* |
bicyclo[5.2.0]nonane
|
|
| SMILES |
C1CCC2CCC2CC1
|
|
| InChI |
InChI=1S/C9H16/c1-2-4-8-6-7-9(8)5-3-1/h8-9H,1-7H2
|
|
| InChIKey |
TWONWILUDBHKQU-UHFFFAOYSA-N
|
|
| Synonyms |
bicyclo[5.2.0] nonan
|
|
| CAS | NA | |
| PubChem CID | 524792 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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|
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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: | 124.22 | ALogp: | 4.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 9 | QED Weighted: | 0.461 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.543 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.117 |
| 30% Bioavailability (F30%): | 0.76 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.843 | Plasma Protein Binding (PPB): | 94.05% |
| Volume Distribution (VD): | 2.353 | Fu: | 4.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.894 | CYP1A2-substrate: | 0.757 |
| CYP2C19-inhibitor: | 0.387 | CYP2C19-substrate: | 0.6 |
| CYP2C9-inhibitor: | 0.326 | CYP2C9-substrate: | 0.784 |
| CYP2D6-inhibitor: | 0.075 | CYP2D6-substrate: | 0.846 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.216 |
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ADMET: Excretion
| Clearance (CL): | 8.208 | Half-life (T1/2): | 0.199 |
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ADMET: Toxicity
| hERG Blockers: | 0.058 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.754 | AMES Toxicity: | 0.128 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.119 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.228 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.854 |
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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 | ||
| ENC000170 |  |
0.658 | D04URO |  |
0.489 | ||
| ENC000492 |  |
0.341 | D03DVJ |  |
0.318 | ||
| ENC004910 |  |
0.333 | D0L0MK |  |
0.300 | ||
| ENC000183 |  |
0.333 | D00SBN |  |
0.279 | ||
| ENC003404 |  |
0.328 | D0P6VV |  |
0.258 | ||
| ENC004377 |  |
0.328 | D04JPJ |  |
0.255 | ||
| ENC000644 |  |
0.318 | D07GRH |  |
0.255 | ||
| ENC001306 |  |
0.304 | D0N4PZ |  |
0.254 | ||
| ENC001283 |  |
0.304 | D08VSI |  |
0.250 | ||
| ENC001222 |  |
0.298 | D0P2YU |  |
0.240 | ||