NPs Basic Information
|
Name |
1-Heptatriacontanol
|
| Molecular Formula | C37H76O | |
| IUPAC Name* |
heptatriacontan-1-ol
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
|
|
| InChI |
InChI=1S/C37H76O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38/h38H,2-37H2,1H3
|
|
| InChIKey |
ZGJKNMPTVDDRRH-UHFFFAOYSA-N
|
|
| Synonyms |
heptatriacontan-1-ol; 1-Heptatriacotanol; 1-Heptatriacontanol; 105794-58-9; 1-Heptatriaconatal; 1-Heptatriacontanol #; SCHEMBL868440; QSPL 090; DTXSID40336890
|
|
| CAS | 105794-58-9 | |
| PubChem CID | 537071 | |
| 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: | 537.0 | ALogp: | 18.7 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 35 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 38 | QED Weighted: | 0.063 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.691 | MDCK Permeability: | 0.00000072 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 103.25% |
| Volume Distribution (VD): | 5.757 | Fu: | 0.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.067 | CYP2C19-substrate: | 0.038 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.985 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.005 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.004 |
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ADMET: Excretion
| Clearance (CL): | 4.566 | Half-life (T1/2): | 0.003 |
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ADMET: Toxicity
| hERG Blockers: | 0.776 | Human Hepatotoxicity (H-HT): | 0.003 |
| Drug-inuced Liver Injury (DILI): | 0.331 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.989 | Carcinogencity: | 0.009 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.912 |
| Respiratory Toxicity: | 0.143 |
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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 | ||
| ENC000541 |  |
0.870 | D00AOJ |  |
0.598 | ||
| ENC000438 |  |
0.838 | D00STJ |  |
0.378 | ||
| ENC000576 |  |
0.812 | D07ILQ |  |
0.365 | ||
| ENC000559 |  |
0.793 | D01NTX |  |
0.330 | ||
| ENC000381 |  |
0.761 | D00FGR |  |
0.326 | ||
| ENC003062 |  |
0.754 | D0Z1QC |  |
0.324 | ||
| ENC000437 |  |
0.735 | D06KDP |  |
0.303 | ||
| ENC000716 |  |
0.732 | D05ZPL |  |
0.299 | ||
| ENC000443 |  |
0.709 | D0Z5SM |  |
0.297 | ||
| ENC000436 |  |
0.684 | D0O1PH |  |
0.290 | ||