NPs Basic Information
|
Name |
2-Methylhexacosane
|
| Molecular Formula | C27H56 | |
| IUPAC Name* |
2-methylhexacosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3
|
|
| InChIKey |
BEBPORIYFVRVCP-UHFFFAOYSA-N
|
|
| Synonyms |
2-Methylhexacosane; Hexacosane, 2-methyl-; 1561-02-0; H75543DI44; Pentacosane, dimethyl-; Isoheptacosane; UNII-H75543DI44; 2-Methyl-Hexacosane; 2-Methyl-n-hexacosane; starbld0006105; DTXSID50166044; LMFA11000345; AS-79827; Q27279720
|
|
| CAS | 1561-02-0 | |
| PubChem CID | 150931 | |
| 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: | 380.7 | ALogp: | 14.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 23 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 27 | QED Weighted: | 0.126 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.258 | MDCK Permeability: | 0.00000372 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.076 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 99.82% |
| Volume Distribution (VD): | 4.958 | Fu: | 0.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.135 |
| CYP2C19-inhibitor: | 0.118 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.983 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.009 |
| CYP3A4-inhibitor: | 0.132 | CYP3A4-substrate: | 0.02 |
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ADMET: Excretion
| Clearance (CL): | 4.43 | Half-life (T1/2): | 0.008 |
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ADMET: Toxicity
| hERG Blockers: | 0.373 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.499 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.044 |
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.183 |
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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 | ||
| ENC001125 |  |
0.929 | D00AOJ |  |
0.747 | ||
| ENC001173 |  |
0.923 | D00FGR |  |
0.457 | ||
| ENC000433 |  |
0.841 | D00STJ |  |
0.455 | ||
| ENC000359 |  |
0.819 | D07ILQ |  |
0.453 | ||
| ENC000434 |  |
0.812 | D0Z5SM |  |
0.404 | ||
| ENC000446 |  |
0.805 | D0T9TJ |  |
0.375 | ||
| ENC000591 |  |
0.791 | D0O1PH |  |
0.346 | ||
| ENC000401 |  |
0.784 | D05ATI |  |
0.344 | ||
| ENC000358 |  |
0.773 | D0P1RL |  |
0.319 | ||
| ENC001124 |  |
0.769 | D0Z1QC |  |
0.312 | ||