NPs Basic Information
|
Name |
4-Chlorophenoxyacetate
|
| Molecular Formula | C8H6ClO3- | |
| IUPAC Name* |
2-(4-chlorophenoxy)acetate
|
|
| SMILES |
C1=CC(=CC=C1OCC(=O)[O-])Cl
|
|
| InChI |
InChI=1S/C8H7ClO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)/p-1
|
|
| InChIKey |
SODPIMGUZLOIPE-UHFFFAOYSA-M
|
|
| Synonyms |
4-Chlorophenoxyacetate; (4-chlorophenoxy)acetate; 2-(4-chlorophenoxy)acetate; CHEBI:28739; DTXSID501265620; Acetic acid, 2-(4-chlorophenoxy)-, ion(1-); Q27103874; 13673-91-1
|
|
| CAS | 13673-91-1 | |
| PubChem CID | 3794534 | |
| 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: | 185.58 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.702 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00003620 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.335 | Plasma Protein Binding (PPB): | 95.17% |
| Volume Distribution (VD): | 0.175 | Fu: | 3.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.096 | CYP1A2-substrate: | 0.212 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.101 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.241 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.153 |
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ADMET: Excretion
| Clearance (CL): | 5.21 | Half-life (T1/2): | 0.886 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.21 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.161 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.204 | Carcinogencity: | 0.42 |
| Eye Corrosion: | 0.308 | Eye Irritation: | 0.952 |
| Respiratory Toxicity: | 0.093 |
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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 | ||
| ENC000106 |  |
0.408 | D0VB0U |  |
0.510 | ||
| ENC001676 |  |
0.404 | D0J5DC |  |
0.462 | ||
| ENC000785 |  |
0.385 | D01AJY |  |
0.392 | ||
| ENC001364 |  |
0.375 | D06CDO |  |
0.347 | ||
| ENC001358 |  |
0.370 | D02HXS |  |
0.345 | ||
| ENC000201 |  |
0.370 | D00BCP |  |
0.339 | ||
| ENC001338 |  |
0.353 | D0NF1U |  |
0.329 | ||
| ENC003949 |  |
0.351 | D0W5UV |  |
0.313 | ||
| ENC005266 |  |
0.351 | D01HKL |  |
0.310 | ||
| ENC005265 |  |
0.351 | D06OAV |  |
0.309 | ||