NPs Basic Information
|
Name |
1,54-Dibromotetrapentacontane
|
| Molecular Formula | C54H108Br2 | |
| IUPAC Name* |
1,54-dibromotetrapentacontane
|
|
| SMILES |
C(CCCCCCCCCCCCCCCCCCCCCCCCCCCBr)CCCCCCCCCCCCCCCCCCCCCCCCCCBr
|
|
| InChI |
InChI=1S/C54H108Br2/c55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56/h1-54H2
|
|
| InChIKey |
MYKPFQFCUJYEOQ-UHFFFAOYSA-N
|
|
| Synonyms |
1,54-Dibromotetrapentacontane; Tetrapentacontane, 1,54-dibromo-; 1,54-dibromo tetrapentacontane; 1,54-Dibromotetrapentacontane #; DTXSID80873254; 852228-22-9
|
|
| CAS | 852228-22-9 | |
| PubChem CID | 545963 | |
| 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: | 917.2 | ALogp: | 29.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 53 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 56 | QED Weighted: | 0.033 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.124 | MDCK Permeability: | 0.00000003 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 1 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 119.89% |
| Volume Distribution (VD): | 8.915 | Fu: | 0.11% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.051 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.03 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 0.995 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.001 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.001 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.279 | Half-life (T1/2): | 0 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.398 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.91 | AMES Toxicity: | 0.085 |
| Rat Oral Acute Toxicity: | 0.02 | Maximum Recommended Daily Dose: | 0.209 |
| Skin Sensitization: | 0.997 | Carcinogencity: | 0.007 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.926 |
| Respiratory Toxicity: | 0.079 |
——————————————————————————————————————————
*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 | ||
| ENC001153 |  |
0.852 | D00AOJ |  |
0.324 | ||
| ENC000565 |  |
0.830 | D06KDP |  |
0.250 | ||
| ENC000624 |  |
0.709 | D01NTX |  |
0.245 | ||
| ENC000559 |  |
0.682 | D00STJ |  |
0.244 | ||
| ENC000541 |  |
0.614 | D0Z1QC |  |
0.226 | ||
| ENC001204 |  |
0.580 | D00FGR |  |
0.205 | ||
| ENC003062 |  |
0.530 | D07ILQ |  |
0.202 | ||
| ENC000438 |  |
0.528 | D05ZPL |  |
0.188 | ||
| ENC000576 |  |
0.511 | D0Z5SM |  |
0.176 | ||
| ENC000384 |  |
0.498 | D0O1PH |  |
0.160 | ||