NPs Basic Information
|
Name |
6,7-Dibromo-Z-11-tetradecene-1-ol acetate
|
| Molecular Formula | C16H28Br2O2 | |
| IUPAC Name* |
[(E)-6,7-dibromotetradec-11-enyl] acetate
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|
| SMILES |
CC/C=C/CCCC(C(CCCCCOC(=O)C)Br)Br
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|
| InChI |
InChI=1S/C16H28Br2O2/c1-3-4-5-6-8-11-15(17)16(18)12-9-7-10-13-20-14(2)19/h4-5,15-16H,3,6-13H2,1-2H3/b5-4+
|
|
| InChIKey |
PCFTYBXDQLGEMM-SNAWJCMRSA-N
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|
| Synonyms |
6,7-Dibromo-Z-11-tetradecene-1-ol acetate; (11E)-6,7-Dibromo-11-tetradecenyl acetate #
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|
| CAS | NA | |
| PubChem CID | 5363371 | |
| 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: | 412.2 | ALogp: | 5.7 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 20 | QED Weighted: | 0.173 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.574 | MDCK Permeability: | 0.00001950 |
| Pgp-inhibitor: | 0.367 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.281 | Plasma Protein Binding (PPB): | 98.70% |
| Volume Distribution (VD): | 2.509 | Fu: | 2.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.977 | CYP1A2-substrate: | 0.422 |
| CYP2C19-inhibitor: | 0.953 | CYP2C19-substrate: | 0.188 |
| CYP2C9-inhibitor: | 0.974 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.04 | CYP2D6-substrate: | 0.293 |
| CYP3A4-inhibitor: | 0.833 | CYP3A4-substrate: | 0.421 |
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ADMET: Excretion
| Clearance (CL): | 2.174 | Half-life (T1/2): | 0.384 |
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ADMET: Toxicity
| hERG Blockers: | 0.124 | Human Hepatotoxicity (H-HT): | 0.259 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.134 | Maximum Recommended Daily Dose: | 0.045 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.243 |
| Eye Corrosion: | 0.967 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.863 |
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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 |  |
0.521 | D0AY9Q |  |
0.293 | ||
| ENC001671 |  |
0.521 | D0G2MW |  |
0.292 | ||
| ENC001659 |  |
0.448 | D0UE9X |  |
0.287 | ||
| ENC000494 |  |
0.426 | D0O1TC |  |
0.283 | ||
| ENC000625 |  |
0.424 | D0O1PH |  |
0.274 | ||
| ENC001205 |  |
0.424 | D0G2KD |  |
0.272 | ||
| ENC001675 |  |
0.416 | D0H2YX |  |
0.266 | ||
| ENC001655 |  |
0.415 | D06FEA |  |
0.265 | ||
| ENC001152 |  |
0.377 | D0OR6A |  |
0.259 | ||
| ENC002254 |  |
0.369 | D09SRR |  |
0.250 | ||