NPs Basic Information
|
Name |
E-8-Methyl-9-tetradecen-1-ol acetate
|
| Molecular Formula | C17H32O2 | |
| IUPAC Name* |
[(E)-8-methyltetradec-9-enyl] acetate
|
|
| SMILES |
CCCC/C=C/C(C)CCCCCCCOC(=O)C
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|
| InChI |
InChI=1S/C17H32O2/c1-4-5-6-10-13-16(2)14-11-8-7-9-12-15-19-17(3)18/h10,13,16H,4-9,11-12,14-15H2,1-3H3/b13-10+
|
|
| InChIKey |
XAIYESIBSJPKNQ-JLHYYAGUSA-N
|
|
| Synonyms |
SCHEMBL20506172; DTXSID70873263; E-8-Methyl-9-tetradecen-1-ol acetate; (9E)-8-Methyl-9-tetradecenyl acetate #; (9E)-8-Methyl-9-tetradecen-1-yl acetate; 912629-93-7
|
|
| CAS | 912629-93-7 | |
| PubChem CID | 5363273 | |
| 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: | 268.4 | ALogp: | 6.2 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.264 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.661 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.108 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.992 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.399 | Plasma Protein Binding (PPB): | 99.17% |
| Volume Distribution (VD): | 2.66 | Fu: | 2.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.861 | CYP1A2-substrate: | 0.319 |
| CYP2C19-inhibitor: | 0.562 | CYP2C19-substrate: | 0.166 |
| CYP2C9-inhibitor: | 0.402 | CYP2C9-substrate: | 0.846 |
| CYP2D6-inhibitor: | 0.33 | CYP2D6-substrate: | 0.206 |
| CYP3A4-inhibitor: | 0.637 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 2.932 | Half-life (T1/2): | 0.302 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.232 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.07 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.562 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.249 |
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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 | ||
| ENC001667 |  |
0.927 | D05ATI |  |
0.370 | ||
| ENC003059 |  |
0.620 | D0G2KD |  |
0.353 | ||
| ENC000494 |  |
0.610 | D0O1PH |  |
0.352 | ||
| ENC001669 |  |
0.553 | D0O1TC |  |
0.349 | ||
| ENC001205 |  |
0.533 | D0I4DQ |  |
0.341 | ||
| ENC000625 |  |
0.533 | D0OR6A |  |
0.340 | ||
| ENC001675 |  |
0.529 | D0AY9Q |  |
0.338 | ||
| ENC001673 |  |
0.521 | D0Z5SM |  |
0.338 | ||
| ENC000742 |  |
0.508 | D0H2YX |  |
0.333 | ||
| ENC000424 |  |
0.486 | D0Z5BC |  |
0.328 | ||