NPs Basic Information
|
Name |
Eicosane, 9-octyl-
|
| Molecular Formula | C28H58 | |
| IUPAC Name* |
9-octylicosane
|
|
| SMILES |
CCCCCCCCCCCC(CCCCCCCC)CCCCCCCC
|
|
| InChI |
InChI=1S/C28H58/c1-4-7-10-13-16-17-18-21-24-27-28(25-22-19-14-11-8-5-2)26-23-20-15-12-9-6-3/h28H,4-27H2,1-3H3
|
|
| InChIKey |
JNRMADFNKDCLKT-UHFFFAOYSA-N
|
|
| Synonyms |
Eicosane, 9-octyl-; 9-Octylicosane; 9-n-Octyleicosane; 13475-77-9; 9-Octyleicosane; 9-octyl-eicosane; 9-Octylicosane #; NSC133127; DTXSID10299842; LMFA11000710; ZINC77943464; NSC-133127
|
|
| CAS | 13475-77-9 | |
| PubChem CID | 280905 | |
| 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: | 394.8 | ALogp: | 15.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 24 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 28 | QED Weighted: | 0.115 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.164 | MDCK Permeability: | 0.00000382 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.118 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 100.56% |
| Volume Distribution (VD): | 5.033 | Fu: | 0.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.139 |
| CYP2C19-inhibitor: | 0.123 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.972 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.019 |
| CYP3A4-inhibitor: | 0.168 | CYP3A4-substrate: | 0.021 |
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ADMET: Excretion
| Clearance (CL): | 4.572 | Half-life (T1/2): | 0.007 |
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ADMET: Toxicity
| hERG Blockers: | 0.421 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.335 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.031 |
| Skin Sensitization: | 0.97 | Carcinogencity: | 0.012 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.926 |
| Respiratory Toxicity: | 0.072 |
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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 | ||
| ENC001180 |  |
0.744 | D00AOJ |  |
0.609 | ||
| ENC000432 |  |
0.706 | D00FGR |  |
0.444 | ||
| ENC000442 |  |
0.701 | D07ILQ |  |
0.439 | ||
| ENC000446 |  |
0.697 | D00STJ |  |
0.403 | ||
| ENC000433 |  |
0.692 | D0Z5SM |  |
0.392 | ||
| ENC000430 |  |
0.690 | D0T9TJ |  |
0.377 | ||
| ENC000434 |  |
0.688 | D00MLW |  |
0.375 | ||
| ENC000285 |  |
0.675 | D0Z1QC |  |
0.372 | ||
| ENC000401 |  |
0.667 | D0O1PH |  |
0.336 | ||
| ENC001173 |  |
0.663 | D05ATI |  |
0.333 | ||