NPs Basic Information
|
Name |
2-Cyclohexyleicosane
|
| Molecular Formula | C26H52 | |
| IUPAC Name* |
icosan-2-ylcyclohexane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCC(C)C1CCCCC1
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|
| InChI |
InChI=1S/C26H52/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-25(2)26-23-20-18-21-24-26/h25-26H,3-24H2,1-2H3
|
|
| InChIKey |
JKGLILLLSMITKV-UHFFFAOYSA-N
|
|
| Synonyms |
2-Cyclohexyleicosane; Eicosane, 2-cyclohexyl-; 4443-56-5; icosan-2-ylcyclohexane; 2-Cyclohexylicosane; NSC163589; eicosan-2-ylcyclohexane; (1-Methylnonadecyl)cyclohexane #; DTXSID60303928; Cyclohexane, (1-methylnonadecyl)-; NSC-163589; A826814
|
|
| CAS | 4443-56-5 | |
| PubChem CID | 294705 | |
| 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: | 364.7 | ALogp: | 13.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 26 | QED Weighted: | 0.178 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.134 | MDCK Permeability: | 0.00000500 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.091 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 99.57% |
| Volume Distribution (VD): | 4.681 | Fu: | 0.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.043 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.117 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.948 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.03 |
| CYP3A4-inhibitor: | 0.201 | CYP3A4-substrate: | 0.045 |
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ADMET: Excretion
| Clearance (CL): | 4.679 | Half-life (T1/2): | 0.008 |
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ADMET: Toxicity
| hERG Blockers: | 0.487 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.726 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.972 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.139 |
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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 | ||
| ENC000545 |  |
0.747 | D00AOJ |  |
0.538 | ||
| ENC000666 |  |
0.679 | D07ILQ |  |
0.462 | ||
| ENC001124 |  |
0.679 | D00FGR |  |
0.452 | ||
| ENC000428 |  |
0.638 | D0Z5SM |  |
0.413 | ||
| ENC000521 |  |
0.617 | D00STJ |  |
0.367 | ||
| ENC000429 |  |
0.617 | D0T9TJ |  |
0.359 | ||
| ENC000527 |  |
0.617 | D0O1PH |  |
0.352 | ||
| ENC000284 |  |
0.617 | D05ATI |  |
0.352 | ||
| ENC000285 |  |
0.614 | D0P1RL |  |
0.324 | ||
| ENC001167 |  |
0.605 | D0XN8C |  |
0.298 | ||