NPs Basic Information
|
Name |
(4E)-4-[(4-hydroxy-3-methyl-2-butenyl)oxy]benzoic acid
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
4-(4-hydroxy-3-methylbut-2-enoxy)benzoicacid
|
|
| SMILES |
CC(=CCOc1ccc(C(=O)O)cc1)CO
|
|
| InChI |
InChI=1S/C12H14O4/c1-9(8-13)6-7-16-11-4-2-10(3-5-11)12(14)15/h2-6,13H,7-8H2,1H3,(H,14,15)/b9-6+
|
|
| InChIKey |
FEGOYEOTGDLKPE-RMKNXTFCSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 222.24 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.75 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.926 | MDCK Permeability: | 0.00001160 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.497 |
| 30% Bioavailability (F30%): | 0.962 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.473 | Plasma Protein Binding (PPB): | 76.16% |
| Volume Distribution (VD): | 0.346 | Fu: | 30.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.097 | CYP1A2-substrate: | 0.056 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.069 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.1 |
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ADMET: Excretion
| Clearance (CL): | 7.478 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.735 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.347 | Carcinogencity: | 0.417 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.202 |
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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 | ||
| ENC005265 |  |
1.000 | D02HXS |  |
0.348 | ||
| ENC005827 |  |
0.717 | D0L7FM |  |
0.338 | ||
| ENC005828 |  |
0.717 | D0KD1U |  |
0.333 | ||
| ENC005264 |  |
0.698 | D0VB0U |  |
0.333 | ||
| ENC003949 |  |
0.544 | D0Q8ZX |  |
0.328 | ||
| ENC005262 |  |
0.525 | D01UXC |  |
0.315 | ||
| ENC005261 |  |
0.500 | D04QLR |  |
0.313 | ||
| ENC004768 |  |
0.473 | D02DPU |  |
0.309 | ||
| ENC000007 |  |
0.449 | D02AQY |  |
0.302 | ||
| ENC005220 |  |
0.443 | D0NF1U |  |
0.300 | ||