NPs Basic Information
|
Name |
3-Chloropropionic acid, heptadecyl ester
|
| Molecular Formula | C20H39ClO2 | |
| IUPAC Name* |
heptadecyl 3-chloropropanoate
|
|
| SMILES |
CCCCCCCCCCCCCCCCCOC(=O)CCCl
|
|
| InChI |
InChI=1S/C20H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20(22)17-18-21/h2-19H2,1H3
|
|
| InChIKey |
UDESWCQJPWPMKY-UHFFFAOYSA-N
|
|
| Synonyms |
3-Chloropropionic acid, heptadecyl ester; Heptadecyl 3-chloropropanoate #
|
|
| CAS | NA | |
| PubChem CID | 545757 | |
| 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: | 347.0 | ALogp: | 8.8 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.152 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00001660 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.487 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.039 | Plasma Protein Binding (PPB): | 98.26% |
| Volume Distribution (VD): | 2.897 | Fu: | 1.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.293 | CYP1A2-substrate: | 0.178 |
| CYP2C19-inhibitor: | 0.397 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.136 | CYP2C9-substrate: | 0.923 |
| CYP2D6-inhibitor: | 0.35 | CYP2D6-substrate: | 0.049 |
| CYP3A4-inhibitor: | 0.351 | CYP3A4-substrate: | 0.065 |
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ADMET: Excretion
| Clearance (CL): | 5.209 | Half-life (T1/2): | 0.26 |
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ADMET: Toxicity
| hERG Blockers: | 0.333 | Human Hepatotoxicity (H-HT): | 0.046 |
| Drug-inuced Liver Injury (DILI): | 0.482 | AMES Toxicity: | 0.085 |
| Rat Oral Acute Toxicity: | 0.173 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.952 | Carcinogencity: | 0.146 |
| Eye Corrosion: | 0.966 | Eye Irritation: | 0.956 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC001218 |  |
0.808 | D07ILQ |  |
0.595 | ||
| ENC000258 |  |
0.767 | D00AOJ |  |
0.583 | ||
| ENC000765 |  |
0.763 | D00FGR |  |
0.549 | ||
| ENC001234 |  |
0.750 | D0Z5SM |  |
0.538 | ||
| ENC000424 |  |
0.732 | D05ATI |  |
0.468 | ||
| ENC000527 |  |
0.729 | D0O1PH |  |
0.451 | ||
| ENC000280 |  |
0.726 | D00STJ |  |
0.417 | ||
| ENC000575 |  |
0.726 | D00MLW |  |
0.389 | ||
| ENC000497 |  |
0.720 | D0AY9Q |  |
0.367 | ||
| ENC000474 |  |
0.714 | D0T9TJ |  |
0.367 | ||