NPs Basic Information
|
Name |
(E)-4-[(3-carboxy-2-butenyl)oxy]benzoic acid
|
| Molecular Formula | C12H12O5 | |
| IUPAC Name* |
4-(3-carboxybut-2-enoxy)benzoicacid
|
|
| SMILES |
CC(=CCOc1ccc(C(=O)O)cc1)C(=O)O
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|
| InChI |
InChI=1S/C12H12O5/c1-8(11(13)14)6-7-17-10-4-2-9(3-5-10)12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b8-6+
|
|
| InChIKey |
GSKRLKOWGKKVQP-SOFGYWHQSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 236.22 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.767 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.475 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.063 | 20% Bioavailability (F20%): | 0.157 |
| 30% Bioavailability (F30%): | 0.905 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.253 | Plasma Protein Binding (PPB): | 80.24% |
| Volume Distribution (VD): | 0.253 | Fu: | 17.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.067 | CYP1A2-substrate: | 0.051 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.039 |
| CYP2C9-inhibitor: | 0.219 | CYP2C9-substrate: | 0.068 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.028 |
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ADMET: Excretion
| Clearance (CL): | 1.315 | Half-life (T1/2): | 0.922 |
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ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.567 |
| Drug-inuced Liver Injury (DILI): | 0.868 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.694 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC005266 |  |
0.698 | D02AQY |  |
0.333 | ||
| ENC005265 |  |
0.698 | D0L7FM |  |
0.329 | ||
| ENC004157 |  |
0.516 | D0GY5Z |  |
0.328 | ||
| ENC005262 |  |
0.508 | D0NF1U |  |
0.325 | ||
| ENC005828 |  |
0.500 | D02HXS |  |
0.319 | ||
| ENC005827 |  |
0.500 | D02DPU |  |
0.319 | ||
| ENC000202 |  |
0.500 | D0Q8ZX |  |
0.317 | ||
| ENC005261 |  |
0.485 | D06BLQ |  |
0.314 | ||
| ENC003949 |  |
0.475 | D0T7US |  |
0.310 | ||
| ENC005220 |  |
0.471 | D05PHH |  |
0.310 | ||