NPs Basic Information
|
Name |
1-Chloroheptacosane
|
| Molecular Formula | C27H55Cl | |
| IUPAC Name* |
1-chloroheptacosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCl
|
|
| InChI |
InChI=1S/C27H55Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h2-27H2,1H3
|
|
| InChIKey |
SHDKPHGPBNHILS-UHFFFAOYSA-N
|
|
| Synonyms |
1-Chloroheptacosane; 62016-79-9; Heptacosane,1-chloro; Heptacosane, 1-chloro-; 1-Chloroheptacosane #; SCHEMBL5575243; DTXSID70873081
|
|
| CAS | 62016-79-9 | |
| PubChem CID | 545593 | |
| 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: | 415.2 | ALogp: | 15.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 25 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 28 | QED Weighted: | 0.083 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.267 | MDCK Permeability: | 0.00000314 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 101.62% |
| Volume Distribution (VD): | 5.596 | Fu: | 0.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.13 |
| CYP2C19-inhibitor: | 0.112 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.974 |
| CYP2D6-inhibitor: | 0.057 | CYP2D6-substrate: | 0.023 |
| CYP3A4-inhibitor: | 0.13 | CYP3A4-substrate: | 0.015 |
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ADMET: Excretion
| Clearance (CL): | 4.329 | Half-life (T1/2): | 0.014 |
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ADMET: Toxicity
| hERG Blockers: | 0.468 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.675 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.061 |
| Skin Sensitization: | 0.973 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.993 | Eye Irritation: | 0.934 |
| Respiratory Toxicity: | 0.459 |
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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 | ||
| ENC000716 |  |
0.885 | D00AOJ |  |
0.713 | ||
| ENC000435 |  |
0.885 | D00STJ |  |
0.441 | ||
| ENC000436 |  |
0.856 | D07ILQ |  |
0.434 | ||
| ENC000401 |  |
0.851 | D00FGR |  |
0.414 | ||
| ENC000443 |  |
0.828 | D0Z5SM |  |
0.388 | ||
| ENC000434 |  |
0.816 | D0O1PH |  |
0.333 | ||
| ENC001125 |  |
0.804 | D05ATI |  |
0.330 | ||
| ENC000437 |  |
0.802 | D01NTX |  |
0.310 | ||
| ENC001176 |  |
0.789 | D05ZPL |  |
0.307 | ||
| ENC000433 |  |
0.782 | D0Z1QC |  |
0.306 | ||