NPs Basic Information
|
Name |
Tetrapentacontane
|
| Molecular Formula | C54H110 | |
| IUPAC Name* |
tetrapentacontane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C54H110/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3
|
|
| InChIKey |
OPRWEYHEIDHWGM-UHFFFAOYSA-N
|
|
| Synonyms |
Tetrapentacontane; 5856-66-6; DTXSID80334754; Tetrapentacontane, analytical standard; ZINC150349656; Q18456231; B6255322-7CCE-4C62-994B-16A9B0977AAC
|
|
| CAS | 5856-66-6 | |
| PubChem CID | 521846 | |
| 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: | 759.4 | ALogp: | 28.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 51 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 54 | QED Weighted: | 0.043 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.136 | MDCK Permeability: | 0.00000005 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 118.23% |
| Volume Distribution (VD): | 8.866 | Fu: | 0.12% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.051 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.035 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 0.996 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.001 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.001 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.479 | Half-life (T1/2): | 0 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.532 | Human Hepatotoxicity (H-HT): | 0.001 |
| Drug-inuced Liver Injury (DILI): | 0.666 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.12 |
| Skin Sensitization: | 0.997 | Carcinogencity: | 0.002 |
| Eye Corrosion: | 0.999 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.043 |
——————————————————————————————————————————
*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 | ||
| ENC000565 |  |
0.899 | D00AOJ |  |
0.376 | ||
| ENC001249 |  |
0.852 | D01NTX |  |
0.291 | ||
| ENC000559 |  |
0.813 | D06KDP |  |
0.288 | ||
| ENC000541 |  |
0.738 | D00STJ |  |
0.280 | ||
| ENC000624 |  |
0.721 | D0Z1QC |  |
0.279 | ||
| ENC001204 |  |
0.648 | D00FGR |  |
0.250 | ||
| ENC000438 |  |
0.644 | D07ILQ |  |
0.243 | ||
| ENC000576 |  |
0.625 | D05ZPL |  |
0.219 | ||
| ENC003062 |  |
0.588 | D0Z5SM |  |
0.216 | ||
| ENC000381 |  |
0.588 | D0T9TJ |  |
0.211 | ||