NPs Basic Information
|
Name |
Hexacontane
|
| Molecular Formula | C60H122 | |
| IUPAC Name* |
hexacontane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C60H122/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-60H2,1-2H3
|
|
| InChIKey |
OCWUCHKZAHTZAB-UHFFFAOYSA-N
|
|
| Synonyms |
Hexacontane; 7667-80-3; N-HEXACONTANE; EINECS 231-643-7; Hexacontane, 98%; DTXSID00227472; ZINC150348531; FT-0765285; Q20890380; 6A8D8087-E5DB-4A13-B9AD-8D29E4237380
|
|
| CAS | 7667-80-3 | |
| PubChem CID | 24318 | |
| 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: | 843.6 | ALogp: | 32.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 57 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 60 | QED Weighted: | 0.042 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.26 | MDCK Permeability: | 0.00000002 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 122.57% |
| Volume Distribution (VD): | 9.717 | Fu: | 0.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.041 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.032 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 0.997 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0 |
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ADMET: Excretion
| Clearance (CL): | 3.241 | Half-life (T1/2): | 0 |
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ADMET: Toxicity
| hERG Blockers: | 0.519 | Human Hepatotoxicity (H-HT): | 0 |
| Drug-inuced Liver Injury (DILI): | 0.7 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.001 | Maximum Recommended Daily Dose: | 0.141 |
| Skin Sensitization: | 0.998 | Carcinogencity: | 0.001 |
| Eye Corrosion: | 0.999 | Eye Irritation: | 0.916 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC001153 |  |
0.899 | D00AOJ |  |
0.339 | ||
| ENC001249 |  |
0.830 | D01NTX |  |
0.275 | ||
| ENC000624 |  |
0.805 | D06KDP |  |
0.275 | ||
| ENC000559 |  |
0.730 | D0Z1QC |  |
0.261 | ||
| ENC000541 |  |
0.663 | D00STJ |  |
0.259 | ||
| ENC001204 |  |
0.585 | D00FGR |  |
0.228 | ||
| ENC000438 |  |
0.579 | D07ILQ |  |
0.221 | ||
| ENC000576 |  |
0.562 | D05ZPL |  |
0.203 | ||
| ENC000384 |  |
0.538 | D0Z5SM |  |
0.196 | ||
| ENC003062 |  |
0.537 | D0T9TJ |  |
0.195 | ||