NPs Basic Information
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Name |
1-Eicosanol
|
| Molecular Formula | C20H42O | |
| IUPAC Name* |
icosan-1-ol
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|
| SMILES |
CCCCCCCCCCCCCCCCCCCCO
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| InChI |
InChI=1S/C20H42O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
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| InChIKey |
BTFJIXJJCSYFAL-UHFFFAOYSA-N
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| Synonyms |
1-EICOSANOL; Icosan-1-ol; 629-96-9; Arachidyl alcohol; Arachidic alcohol; Arachic alcohol; Eicosyl alcohol; N-Eicosanol; EICOSANOL; eicosan-1-ol; 1-Icosanol; N-1-Eicosanol; Eicosanol-(1); NSC 120887; 1QR1QRA9BU; CHEBI:75627; NSC-120887; Pri-N-eicosyl alcohol; Arachinyl alcohol; HSDB 5731; EINECS 211-119-4; UNII-1QR1QRA9BU; MFCD00002938; a-eicosanol; AI3-36485; 28679-05-2; 1-Ecosanol; 1-Prydroxyeicosane; n-eicosan-1-ol; C20 Alcohol; 1-Eicosanol, 98%; EC 211-119-4; 1-EICOSANOL [HSDB]; SCHEMBL108302; CHEMBL451717; QSPL 202; 1-icosanol (ACD/Name 4.0); ARACHIDYL ALCOHOL [INCI]; DTXSID0027272; AMY5920; ARACHIDYL ALCOHOL [USP-RS]; LMFA05000221; NSC120887; ZINC32840992; AKOS015839826; CS-W004263; HY-W004263; 1-Eicosanol, technical, >=90% (GC); 1-Eicosanol, purum, >=97.0% (GC); BS-51501; E0004; FT-0607717; H10676; Q4783532; W-104943; ABA1F4B5-39FD-4206-A0A7-70D182257EEE; Arachidyl alcohol, United States Pharmacopeia (USP) Reference Standard
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|
| CAS | 629-96-9 | |
| PubChem CID | 12404 | |
| ChEMBL ID | CHEMBL451717 |
*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: | 298.5 | ALogp: | 9.5 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 21 | QED Weighted: | 0.271 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.934 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.098 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 97.58% |
| Volume Distribution (VD): | 3.358 | Fu: | 1.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.141 | CYP1A2-substrate: | 0.172 |
| CYP2C19-inhibitor: | 0.249 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.061 | CYP2D6-substrate: | 0.033 |
| CYP3A4-inhibitor: | 0.167 | CYP3A4-substrate: | 0.027 |
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ADMET: Excretion
| Clearance (CL): | 5.252 | Half-life (T1/2): | 0.073 |
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ADMET: Toxicity
| hERG Blockers: | 0.305 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.094 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.964 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.921 |
| Respiratory Toxicity: | 0.482 |
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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 | ||
| ENC000761 |  |
0.953 | D00AOJ |  |
0.910 | ||
| ENC000745 |  |
0.951 | D07ILQ |  |
0.613 | ||
| ENC000449 |  |
0.910 | D00FGR |  |
0.511 | ||
| ENC000284 |  |
0.902 | D00STJ |  |
0.496 | ||
| ENC000486 |  |
0.852 | D0Z5SM |  |
0.494 | ||
| ENC000430 |  |
0.848 | D0O1PH |  |
0.460 | ||
| ENC000359 |  |
0.836 | D05ATI |  |
0.421 | ||
| ENC000432 |  |
0.812 | D0T9TJ |  |
0.336 | ||
| ENC000715 |  |
0.812 | D0P1RL |  |
0.333 | ||
| ENC000082 |  |
0.803 | D05ZPL |  |
0.316 | ||