NPs Basic Information
|
Name |
2-Methyloctacosane
|
| Molecular Formula | C29H60 | |
| IUPAC Name* |
2-methyloctacosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3
|
|
| InChIKey |
YGCGPCUUTAKOEU-UHFFFAOYSA-N
|
|
| Synonyms |
2-Methyloctacosane; Isononacosane; Octacosane, 2-methyl-; 1560-98-1; 27-Methyloctacosane; GQC0O92KJK; 52701-71-0; Heptacosane, dimethyl-; 2-Methyl-Octacosane; UNII-GQC0O92KJK; DTXSID4075081; LMFA11000349; A905947
|
|
| CAS | 1560-98-1 | |
| PubChem CID | 519147 | |
| 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: | 408.8 | ALogp: | 15.6 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 25 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 29 | QED Weighted: | 0.106 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.351 | MDCK Permeability: | 0.00000316 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.057 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 100.71% |
| Volume Distribution (VD): | 5.228 | Fu: | 0.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.126 |
| CYP2C19-inhibitor: | 0.106 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.985 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.007 |
| CYP3A4-inhibitor: | 0.12 | CYP3A4-substrate: | 0.016 |
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ADMET: Excretion
| Clearance (CL): | 4.357 | Half-life (T1/2): | 0.006 |
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ADMET: Toxicity
| hERG Blockers: | 0.408 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.519 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.977 | Carcinogencity: | 0.014 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.154 |
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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 | ||
| ENC000915 |  |
0.929 | D00AOJ |  |
0.697 | ||
| ENC001173 |  |
0.857 | D00STJ |  |
0.435 | ||
| ENC000401 |  |
0.852 | D00FGR |  |
0.432 | ||
| ENC000435 |  |
0.824 | D07ILQ |  |
0.426 | ||
| ENC000434 |  |
0.818 | D0Z5SM |  |
0.380 | ||
| ENC001238 |  |
0.804 | D0T9TJ |  |
0.358 | ||
| ENC000716 |  |
0.804 | D01NTX |  |
0.329 | ||
| ENC000436 |  |
0.798 | D0O1PH |  |
0.327 | ||
| ENC000433 |  |
0.784 | D05ATI |  |
0.323 | ||
| ENC000443 |  |
0.773 | D0Z1QC |  |
0.316 | ||