NPs Basic Information
|
Name |
7-Nonenoic acid, methyl ester
|
| Molecular Formula | C10H18O2 | |
| IUPAC Name* |
methyl (E)-non-7-enoate
|
|
| SMILES |
C/C=C/CCCCCC(=O)OC
|
|
| InChI |
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-4H,5-9H2,1-2H3/b4-3+
|
|
| InChIKey |
GOSZLPLTEFZORM-ONEGZZNKSA-N
|
|
| Synonyms |
7-Nonenoic acid, methyl ester; 7-Nonenoic acid methyl ester; Methyl (7E)-7-nonenoate #; 20731-22-0
|
|
| CAS | NA | |
| PubChem CID | 5364695 | |
| 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: | 170.25 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.346 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.444 | MDCK Permeability: | 0.00003240 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.024 |
| 30% Bioavailability (F30%): | 0.973 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 95.25% |
| Volume Distribution (VD): | 2.053 | Fu: | 6.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.582 |
| CYP2C19-inhibitor: | 0.573 | CYP2C19-substrate: | 0.599 |
| CYP2C9-inhibitor: | 0.18 | CYP2C9-substrate: | 0.921 |
| CYP2D6-inhibitor: | 0.119 | CYP2D6-substrate: | 0.268 |
| CYP3A4-inhibitor: | 0.121 | CYP3A4-substrate: | 0.174 |
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ADMET: Excretion
| Clearance (CL): | 7.58 | Half-life (T1/2): | 0.829 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.062 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.09 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.214 |
| Eye Corrosion: | 0.948 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.193 |
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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 | ||
| ENC001659 |  |
0.630 | D0Z5BC |  |
0.327 | ||
| ENC000253 |  |
0.575 | D0FD0H |  |
0.326 | ||
| ENC000235 |  |
0.541 | D09ANG |  |
0.321 | ||
| ENC000259 |  |
0.532 | D0OL6O |  |
0.311 | ||
| ENC001645 |  |
0.527 | D0U5CE |  |
0.306 | ||
| ENC000249 |  |
0.500 | D03LGG |  |
0.306 | ||
| ENC001435 |  |
0.500 | D0UE9X |  |
0.286 | ||
| ENC001684 |  |
0.488 | D0O1TC |  |
0.280 | ||
| ENC001683 |  |
0.486 | D0ZI4H |  |
0.273 | ||
| ENC000516 |  |
0.479 | D0AY9Q |  |
0.271 | ||