NPs Basic Information
|
Name |
Cyclotetracosane
|
| Molecular Formula | C24H48 | |
| IUPAC Name* |
cyclotetracosane
|
|
| SMILES |
C1CCCCCCCCCCCCCCCCCCCCCCC1
|
|
| InChI |
InChI=1S/C24H48/c1-2-4-6-8-10-12-14-16-18-20-22-24-23-21-19-17-15-13-11-9-7-5-3-1/h1-24H2
|
|
| InChIKey |
OOTMSKDHDITFHF-UHFFFAOYSA-N
|
|
| Synonyms |
Cyclotetracosane; 297-03-0; DTXSID20334354
|
|
| CAS | 297-03-0 | |
| PubChem CID | 520449 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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|
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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: | 13.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.356 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.296 | MDCK Permeability: | 0.00000397 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.066 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 98.76% |
| Volume Distribution (VD): | 4.901 | Fu: | 0.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.124 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.972 |
| CYP2D6-inhibitor: | 0.081 | CYP2D6-substrate: | 0.031 |
| CYP3A4-inhibitor: | 0.131 | CYP3A4-substrate: | 0.015 |
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ADMET: Excretion
| Clearance (CL): | 4.126 | Half-life (T1/2): | 0.013 |
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ADMET: Toxicity
| hERG Blockers: | 0.515 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.586 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.98 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.442 |
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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 | ||
| ENC001146 |  |
0.833 | D00SBN |  |
0.222 | ||
| ENC000893 |  |
0.542 | D08VSI |  |
0.176 | ||
| ENC000324 |  |
0.500 | D0S5NG |  |
0.172 | ||
| ENC001230 |  |
0.448 | D0Z8HG |  |
0.156 | ||
| ENC000840 |  |
0.434 | D0N3PE |  |
0.155 | ||
| ENC001017 |  |
0.419 | D0AA0L |  |
0.154 | ||
| ENC000323 |  |
0.417 | D0L5RW |  |
0.154 | ||
| ENC000251 |  |
0.250 | D07XJM |  |
0.154 | ||
| ENC002169 |  |
0.214 | D09GFL |  |
0.151 | ||
| ENC000942 |  |
0.212 | D0KD4X |  |
0.147 | ||