NPs Basic Information
|
Name |
Eicosane, 9-cyclohexyl-
|
| Molecular Formula | C26H52 | |
| IUPAC Name* |
icosan-9-ylcyclohexane
|
|
| SMILES |
CCCCCCCCCCCC(CCCCCCCC)C1CCCCC1
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|
| InChI |
InChI=1S/C26H52/c1-3-5-7-9-11-12-13-15-18-22-25(26-23-19-16-20-24-26)21-17-14-10-8-6-4-2/h25-26H,3-24H2,1-2H3
|
|
| InChIKey |
HFHMPSMIEOIWQO-UHFFFAOYSA-N
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|
| Synonyms |
Eicosane, 9-cyclohexyl-; 9-CYCLOHEXYLEICOSANE; 4443-61-2; icosan-9-ylcyclohexane; 9-CYCLOHEXYLICOSANE; NSC219881; (1-Octyldodecyl)cyclohexane #; Cyclohexane, (1-octyldodecyl)-; NSC 219881; NSC-219881
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|
| CAS | 4443-61-2 | |
| PubChem CID | 20512 | |
| 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: | -5.037 | MDCK Permeability: | 0.00000529 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.076 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 99.03% |
| Volume Distribution (VD): | 4.511 | Fu: | 0.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.127 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.939 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.03 |
| CYP3A4-inhibitor: | 0.205 | CYP3A4-substrate: | 0.047 |
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ADMET: Excretion
| Clearance (CL): | 4.726 | Half-life (T1/2): | 0.008 |
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ADMET: Toxicity
| hERG Blockers: | 0.455 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.695 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.041 |
| Skin Sensitization: | 0.971 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.996 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.122 |
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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 | ||
| ENC001039 |  |
0.747 | D07ILQ |  |
0.447 | ||
| ENC000626 |  |
0.659 | D00AOJ |  |
0.444 | ||
| ENC000427 |  |
0.603 | D00FGR |  |
0.425 | ||
| ENC000400 |  |
0.600 | D0Z5SM |  |
0.413 | ||
| ENC000428 |  |
0.598 | D0T9TJ |  |
0.392 | ||
| ENC001180 |  |
0.593 | D0O1PH |  |
0.352 | ||
| ENC000379 |  |
0.584 | D05ATI |  |
0.352 | ||
| ENC000285 |  |
0.576 | D00MLW |  |
0.333 | ||
| ENC001143 |  |
0.566 | D0P1RL |  |
0.313 | ||
| ENC000423 |  |
0.566 | D00STJ |  |
0.310 | ||