NPs Basic Information
|
Name |
2-Eicosanol
|
| Molecular Formula | C20H42O | |
| IUPAC Name* |
icosan-2-ol
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCC(C)O
|
|
| InChI |
InChI=1S/C20H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21/h20-21H,3-19H2,1-2H3
|
|
| InChIKey |
RHEVFAMQJMWLFS-UHFFFAOYSA-N
|
|
| Synonyms |
2-Eicosanol; 4340-76-5; icosan-2-ol; 2-Icosanol; 2-Icosanol #; 1-Methyl-1-nonadecanol; SCHEMBL1999166; DTXSID20963007
|
|
| CAS | 4340-76-5 | |
| PubChem CID | 65142 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 298.5 | ALogp: | 9.4 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.288 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.839 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.461 |
| 30% Bioavailability (F30%): | 0.996 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 98.03% |
| Volume Distribution (VD): | 2.399 | Fu: | 1.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.159 | CYP1A2-substrate: | 0.181 |
| CYP2C19-inhibitor: | 0.26 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.084 | CYP2C9-substrate: | 0.968 |
| CYP2D6-inhibitor: | 0.114 | CYP2D6-substrate: | 0.055 |
| CYP3A4-inhibitor: | 0.174 | CYP3A4-substrate: | 0.034 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.832 | Half-life (T1/2): | 0.08 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.252 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.088 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.982 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.521 |
——————————————————————————————————————————
*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 | ||
| ENC001124 |  |
0.846 | D00AOJ |  |
0.671 | ||
| ENC000284 |  |
0.797 | D07ILQ |  |
0.579 | ||
| ENC000428 |  |
0.797 | D00FGR |  |
0.534 | ||
| ENC000527 |  |
0.769 | D0Z5SM |  |
0.500 | ||
| ENC000429 |  |
0.769 | D0O1PH |  |
0.432 | ||
| ENC000521 |  |
0.769 | D05ATI |  |
0.427 | ||
| ENC000285 |  |
0.761 | D00STJ |  |
0.415 | ||
| ENC000745 |  |
0.761 | D0T9TJ |  |
0.398 | ||
| ENC000488 |  |
0.754 | D0P1RL |  |
0.394 | ||
| ENC000486 |  |
0.750 | D00MLW |  |
0.333 | ||