NPs Basic Information
|
Name |
1-Tetracosene
|
| Molecular Formula | C24H48 | |
| IUPAC Name* |
tetracos-1-ene
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCC=C
|
|
| InChI |
InChI=1S/C24H48/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-24H2,2H3
|
|
| InChIKey |
ZDLBWMYNYNATIW-UHFFFAOYSA-N
|
|
| Synonyms |
1-Tetracosene; Tetracosene; tetracos-1-ene; 10192-32-2; V4Z12FF061; EINECS 233-470-2; UNII-V4Z12FF061; C24-28 olefin; UNII-6P4501CWYB; Alkenes, C24-28 alpha-; 6P4501CWYB; DTXSID5029716; EINECS 300-203-7; LMFA11000328; ZINC85922209; EC 300-203-7; Q27291532
|
|
| CAS | 10192-32-2 | |
| PubChem CID | 82436 | |
| 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: | 336.6 | ALogp: | 13.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 21 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 24 | QED Weighted: | 0.125 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.127 | MDCK Permeability: | 0.00000610 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 100.81% |
| Volume Distribution (VD): | 4.252 | Fu: | 0.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.072 | CYP1A2-substrate: | 0.151 |
| CYP2C19-inhibitor: | 0.184 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.964 |
| CYP2D6-inhibitor: | 0.188 | CYP2D6-substrate: | 0.086 |
| CYP3A4-inhibitor: | 0.25 | CYP3A4-substrate: | 0.027 |
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ADMET: Excretion
| Clearance (CL): | 4.314 | Half-life (T1/2): | 0.018 |
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ADMET: Toxicity
| hERG Blockers: | 0.259 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.111 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.052 |
| Skin Sensitization: | 0.979 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.937 |
| Respiratory Toxicity: | 0.197 |
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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 | ||
| ENC000591 |  |
0.921 | D00AOJ |  |
0.827 | ||
| ENC000715 |  |
0.914 | D07ILQ |  |
0.494 | ||
| ENC001176 |  |
0.886 | D00STJ |  |
0.484 | ||
| ENC000923 |  |
0.867 | D00FGR |  |
0.465 | ||
| ENC000750 |  |
0.827 | D0Z5SM |  |
0.442 | ||
| ENC000449 |  |
0.827 | D0O1PH |  |
0.417 | ||
| ENC000442 |  |
0.827 | D05ATI |  |
0.376 | ||
| ENC000446 |  |
0.795 | D0Z5BC |  |
0.325 | ||
| ENC000761 |  |
0.787 | D0T9TJ |  |
0.323 | ||
| ENC000432 |  |
0.787 | D0P1RL |  |
0.294 | ||