NPs Basic Information
|
Name |
5-Methylenecycloocta-1,3-diene
|
| Molecular Formula | C9H12 | |
| IUPAC Name* |
(1Z,3Z)-5-methylidenecycloocta-1,3-diene
|
|
| SMILES |
C=C\1CCC/C=C\C=C1
|
|
| InChI |
InChI=1S/C9H12/c1-9-7-5-3-2-4-6-8-9/h2-3,5,7H,1,4,6,8H2/b3-2-,7-5-
|
|
| InChIKey |
MZFUKBSFQUPEFP-ZSBGFAJOSA-N
|
|
| Synonyms |
5-Methylenecycloocta-1,3-diene; 5-Methylene-1,3-cyclooctadiene #; (1E,3Z)-5-Methylene-1,3-cyclooctadiene; (1Z,3E)-5-Methylene-1,3-cyclooctadiene
|
|
| CAS | NA | |
| PubChem CID | 5368365 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 120.19 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 9 | QED Weighted: | 0.458 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.174 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.308 |
| 30% Bioavailability (F30%): | 0.91 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.495 | Plasma Protein Binding (PPB): | 85.94% |
| Volume Distribution (VD): | 1.839 | Fu: | 12.06% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.934 | CYP1A2-substrate: | 0.271 |
| CYP2C19-inhibitor: | 0.297 | CYP2C19-substrate: | 0.705 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.03 |
| CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.084 |
| CYP3A4-inhibitor: | 0.187 | CYP3A4-substrate: | 0.266 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.027 | Half-life (T1/2): | 0.699 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.695 |
| Drug-inuced Liver Injury (DILI): | 0.658 | AMES Toxicity: | 0.611 |
| Rat Oral Acute Toxicity: | 0.729 | Maximum Recommended Daily Dose: | 0.937 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.634 |
| Eye Corrosion: | 0.784 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.941 |
——————————————————————————————————————————
*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 | ||
| ENC002843 |  |
0.333 | D05QIM |  |
0.173 | ||
| ENC000383 |  |
0.262 | D0E6YQ |  |
0.167 | ||
| ENC000252 |  |
0.257 | D0MP5H |  |
0.167 | ||
| ENC001723 |  |
0.250 | D02DPU |  |
0.164 | ||
| ENC000345 |  |
0.233 | D0UM7O |  |
0.164 | ||
| ENC003475 |  |
0.226 | D05IHU |  |
0.164 | ||
| ENC005597 |  |
0.220 | D0ZX1P |  |
0.152 | ||
| ENC003085 |  |
0.216 | D07TGY |  |
0.149 | ||
| ENC003836 |  |
0.215 | D0TY5N |  |
0.145 | ||
| ENC003473 |  |
0.215 | D01JMC |  |
0.145 | ||