NPs Basic Information
|
Name |
2-Methyleicosane
|
| Molecular Formula | C21H44 | |
| IUPAC Name* |
2-methylicosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCC(C)C
|
|
| InChI |
InChI=1S/C21H44/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(2)3/h21H,4-20H2,1-3H3
|
|
| InChIKey |
MLKZKPUBHSWMNA-UHFFFAOYSA-N
|
|
| Synonyms |
2-Methyleicosane; 2-Methylicosane; Isoheneicosane; 1560-84-5; Eicosane, 2-methyl-; 52845-08-6; 94A1IJ5F09; isohenicosane; 2-Methylicosane #; Eicosane, 2-methyl; UNII-94A1IJ5F09; QSPL 048; DTXSID50200836; CHEBI:132293; ZINC82042139; FT-0739950
|
|
| CAS | 52845-08-6 | |
| PubChem CID | 519146 | |
| 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: | 296.6 | ALogp: | 11.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.221 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.924 | MDCK Permeability: | 0.00000568 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.168 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 98.17% |
| Volume Distribution (VD): | 4.231 | Fu: | 1.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.082 | CYP1A2-substrate: | 0.164 |
| CYP2C19-inhibitor: | 0.235 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.072 | CYP2C9-substrate: | 0.975 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.017 |
| CYP3A4-inhibitor: | 0.164 | CYP3A4-substrate: | 0.038 |
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ADMET: Excretion
| Clearance (CL): | 4.649 | Half-life (T1/2): | 0.026 |
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ADMET: Toxicity
| hERG Blockers: | 0.24 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.396 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.932 |
| Respiratory Toxicity: | 0.296 |
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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 | ||
| ENC000488 |  |
0.900 | D00AOJ |  |
0.649 | ||
| ENC000489 |  |
0.850 | D07ILQ |  |
0.558 | ||
| ENC000666 |  |
0.846 | D00FGR |  |
0.552 | ||
| ENC001173 |  |
0.833 | D0Z5SM |  |
0.500 | ||
| ENC000428 |  |
0.797 | D0T9TJ |  |
0.436 | ||
| ENC000284 |  |
0.769 | D05ATI |  |
0.427 | ||
| ENC000521 |  |
0.769 | D0O1PH |  |
0.416 | ||
| ENC000429 |  |
0.769 | D00STJ |  |
0.403 | ||
| ENC000527 |  |
0.769 | D0P1RL |  |
0.379 | ||
| ENC000915 |  |
0.769 | D00MLW |  |
0.346 | ||