NPs Basic Information
|
Name |
Tetracosane
|
| Molecular Formula | C24H50 | |
| IUPAC Name* |
tetracosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
|
|
| InChIKey |
POOSGDOYLQNASK-UHFFFAOYSA-N
|
|
| Synonyms |
TETRACOSANE; n-Tetracosane; 646-31-1; Tricosane, methyl-; Lignocerane; YQ5H1M1D7I; NSC-2984; Tetracosane, analytical standard; UNII-YQ5H1M1D7I; NSC 2984; EINECS 211-474-5; MFCD00009352; Tetracosane, 99%; AI3-52698; CHEMBL4172502; DTXSID8060955; CHEBI:32936; HSDB 8354; NSC2984; CH3-[CH2]22-CH3; ZINC6920417; LMFA11000585; STL301146; AKOS015843189; AS-10445; DB-054706; CS-0138834; FT-0632744; S0296; T0075; D92298; Q150988; 0A751D89-FC23-4E63-9FA0-2DD14DA5803E
|
|
| CAS | 646-31-1 | |
| PubChem CID | 12592 | |
| ChEMBL ID | CHEMBL4172502 |
*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: | 338.7 | ALogp: | 12.6 |
| 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: | 0.155 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.169 | MDCK Permeability: | 0.00000464 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.121 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 99.09% |
| Volume Distribution (VD): | 4.766 | Fu: | 1.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.146 |
| CYP2C19-inhibitor: | 0.151 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.968 |
| CYP2D6-inhibitor: | 0.115 | CYP2D6-substrate: | 0.025 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.019 |
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ADMET: Excretion
| Clearance (CL): | 4.412 | Half-life (T1/2): | 0.015 |
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ADMET: Toxicity
| hERG Blockers: | 0.409 | Human Hepatotoxicity (H-HT): | 0.005 |
| Drug-inuced Liver Injury (DILI): | 0.407 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.972 | Carcinogencity: | 0.02 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.293 |
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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 | ||
| ENC000433 |  |
0.959 | D00AOJ |  |
0.827 | ||
| ENC000442 |  |
0.957 | D07ILQ |  |
0.494 | ||
| ENC000434 |  |
0.921 | D00STJ |  |
0.484 | ||
| ENC000432 |  |
0.914 | D00FGR |  |
0.480 | ||
| ENC000401 |  |
0.886 | D0Z5SM |  |
0.442 | ||
| ENC000430 |  |
0.871 | D05ATI |  |
0.376 | ||
| ENC000435 |  |
0.854 | D0O1PH |  |
0.374 | ||
| ENC000359 |  |
0.833 | D0T9TJ |  |
0.366 | ||
| ENC000285 |  |
0.829 | D00MLW |  |
0.339 | ||
| ENC000449 |  |
0.827 | D0Z1QC |  |
0.333 | ||