NPs Basic Information
|
Name |
Cycloeicosane
|
| Molecular Formula | C20H40 | |
| IUPAC Name* |
cycloicosane
|
|
| SMILES |
C1CCCCCCCCCCCCCCCCCCC1
|
|
| InChI |
InChI=1S/C20H40/c1-2-4-6-8-10-12-14-16-18-20-19-17-15-13-11-9-7-5-3-1/h1-20H2
|
|
| InChIKey |
ZBLGFUHEYYJSSE-UHFFFAOYSA-N
|
|
| Synonyms |
Cycloeicosane; Cycloicosane; 296-56-0; Cycloicosane #; DTXSID40183780; Q17992497
|
|
| CAS | 296-56-0 | |
| PubChem CID | 520444 | |
| 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: | 280.5 | ALogp: | 11.0 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.412 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.179 | MDCK Permeability: | 0.00000684 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 98.25% |
| Volume Distribution (VD): | 4.423 | Fu: | 1.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.206 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.043 | CYP2C9-substrate: | 0.964 |
| CYP2D6-inhibitor: | 0.183 | CYP2D6-substrate: | 0.049 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.024 |
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ADMET: Excretion
| Clearance (CL): | 4.071 | Half-life (T1/2): | 0.029 |
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ADMET: Toxicity
| hERG Blockers: | 0.375 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.539 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.054 |
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.933 |
| Respiratory Toxicity: | 0.595 |
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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 | ||
| ENC001147 |  |
0.833 | D00SBN |  |
0.250 | ||
| ENC000893 |  |
0.650 | D08VSI |  |
0.196 | ||
| ENC000324 |  |
0.600 | D0S5NG |  |
0.191 | ||
| ENC000840 |  |
0.507 | D0N3PE |  |
0.176 | ||
| ENC000323 |  |
0.500 | D07XJM |  |
0.171 | ||
| ENC001017 |  |
0.486 | D0Z8HG |  |
0.169 | ||
| ENC001230 |  |
0.444 | D09GFL |  |
0.168 | ||
| ENC000251 |  |
0.300 | D0L5RW |  |
0.167 | ||
| ENC000170 |  |
0.231 | D0AA0L |  |
0.167 | ||
| ENC002169 |  |
0.224 | D0KD4X |  |
0.158 | ||