NPs Basic Information
|
Name |
2-Methyltetracosane
|
| Molecular Formula | C25H52 | |
| IUPAC Name* |
2-methyltetracosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3
|
|
| InChIKey |
YNQOGIZOCQEUJR-UHFFFAOYSA-N
|
|
| Synonyms |
2-Methyltetracosane; Isopentacosane; Tetracosane, 2-methyl-; 1560-78-7; Tetracosane, 2-methyl; DTXSID20335806; CHEBI:184874; LMFA11000352
|
|
| CAS | 1560-78-7 | |
| PubChem CID | 527459 | |
| 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: | 352.7 | ALogp: | 13.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 21 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.151 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.175 | MDCK Permeability: | 0.00000434 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.099 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 98.93% |
| Volume Distribution (VD): | 4.691 | Fu: | 1.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.144 |
| CYP2C19-inhibitor: | 0.137 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.981 |
| CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.011 |
| CYP3A4-inhibitor: | 0.145 | CYP3A4-substrate: | 0.025 |
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ADMET: Excretion
| Clearance (CL): | 4.532 | Half-life (T1/2): | 0.012 |
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ADMET: Toxicity
| hERG Blockers: | 0.327 | Human Hepatotoxicity (H-HT): | 0.005 |
| Drug-inuced Liver Injury (DILI): | 0.466 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.97 | Carcinogencity: | 0.019 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.218 |
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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 |  |
0.923 | D00AOJ |  |
0.805 | ||
| ENC001125 |  |
0.857 | D00FGR |  |
0.485 | ||
| ENC001124 |  |
0.833 | D07ILQ |  |
0.483 | ||
| ENC000442 |  |
0.829 | D00STJ |  |
0.476 | ||
| ENC000449 |  |
0.805 | D0Z5SM |  |
0.432 | ||
| ENC000750 |  |
0.805 | D0T9TJ |  |
0.393 | ||
| ENC000446 |  |
0.797 | D05ATI |  |
0.368 | ||
| ENC000432 |  |
0.789 | D0O1PH |  |
0.366 | ||
| ENC000923 |  |
0.775 | D0P1RL |  |
0.336 | ||
| ENC000755 |  |
0.775 | D00MLW |  |
0.311 | ||